2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid

C86H96F5N7O7S — CID 163782621

IUPAC2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid
SMILESCC(CN1CCCC1)c1cccc(F)c1.CC(CO)c1cccc(F)c1.CC(COS(C)(=O)=O)c1cccc(F)c1.NC(CN1CCCC1)c1cccc(F)c1.O=C(NC(CN1CCCC1)c1cccc(F)c1)c1cccc(-c2ccc3c(c2)C=NC3)c1.O=C(O)c1cccc(-c2ccc3c(c2)C=NC3)c1
InChIInChI=1S/C27H26FN3O.C15H11NO2.C13H18FN.C12H17FN2.C10H13FO3S.C9H11FO/c28-25-8-4-6-21(15-25)26(18-31-11-1-2-12-31)30-27(32)22-7-3-5-19(13-22)20-9-10-23-16-29-17-24(23)14-20;17-15(18)12-3-1-2-10(6-12)11-4-5-13-8-16-9-14(13)7-11;1-11(10-15-7-2-3-8-15)12-5-4-6-13(14)9-12;13-11-5-3-4-10(8-11)12(14)9-15-6-1-2-7-15;1-8(7-14-15(2,12)13)9-4-3-5-10(11)6-9;1-7(6-11)8-3-2-4-9(10)5-8/h3-10,13-15,17,26H,1-2,11-12,16,18H2,(H,30,32);1-7,9H,8H2,(H,17,18);4-6,9,11H,2-3,7-8,10H2,1H3;3-5,8,12H,1-2,6-7,9,14H2;3-6,8H,7H2,1-2H3;2-5,7,11H,6H2,1H3
InChIKeyMPVXFWOCWXQACN-UHFFFAOYSA-N
MW1466.81 g/mol
LogP16.75
Rot. Bonds20

About 2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid

2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid (PubChem CID 163782621) has the molecular formula C86H96F5N7O7S and a molecular weight of 1466.81 g/mol. Its IUPAC name is 2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid
PubChem CID163782621
Molecular FormulaC86H96F5N7O7S
Molecular Weight1466.81 g/mol
Exact Mass1465.70
IUPAC Name2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid
SMILESCC(CN1CCCC1)c1cccc(F)c1.CC(CO)c1cccc(F)c1.CC(COS(C)(=O)=O)c1cccc(F)c1.NC(CN1CCCC1)c1cccc(F)c1.O=C(NC(CN1CCCC1)c1cccc(F)c1)c1cccc(-c2ccc3c(c2)C=NC3)c1.O=C(O)c1cccc(-c2ccc3c(c2)C=NC3)c1
InChIInChI=1S/C27H26FN3O.C15H11NO2.C13H18FN.C12H17FN2.C10H13FO3S.C9H11FO/c28-25-8-4-6-21(15-25)26(18-31-11-1-2-12-31)30-27(32)22-7-3-5-19(13-22)20-9-10-23-16-29-17-24(23)14-20;17-15(18)12-3-1-2-10(6-12)11-4-5-13-8-16-9-14(13)7-11;1-11(10-15-7-2-3-8-15)12-5-4-6-13(14)9-12;13-11-5-3-4-10(8-11)12(14)9-15-6-1-2-7-15;1-8(7-14-15(2,12)13)9-4-3-5-10(11)6-9;1-7(6-11)8-3-2-4-9(10)5-8/h3-10,13-15,17,26H,1-2,11-12,16,18H2,(H,30,32);1-7,9H,8H2,(H,17,18);4-6,9,11H,2-3,7-8,10H2,1H3;3-5,8,12H,1-2,6-7,9,14H2;3-6,8H,7H2,1-2H3;2-5,7,11H,6H2,1H3
InChIKeyMPVXFWOCWXQACN-UHFFFAOYSA-N
XLogP16.75
TPSA190.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001466.81
LogP ≤ 516.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid?
The IUPAC name of 2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid (CID 163782621) is 2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid.
What is the SMILES notation for 2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid?
The canonical SMILES for 2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid is CC(CN1CCCC1)c1cccc(F)c1.CC(CO)c1cccc(F)c1.CC(COS(C)(=O)=O)c1cccc(F)c1.NC(CN1CCCC1)c1cccc(F)c1.O=C(NC(CN1CCCC1)c1cccc(F)c1)c1cccc(-c2ccc3c(c2)C=NC3)c1.O=C(O)c1cccc(-c2ccc3c(c2)C=NC3)c1.
What is the InChIKey of 2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid?
The InChIKey is MPVXFWOCWXQACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O.C15H11NO2.C13H18FN.C12H17FN2.C10H13FO3S.C9H11FO/c28-25-8-4-6-21(15-25)26(18-31-11-1-2-12-31)30-27(32)22-7-3-5-19(13-22)20-9-10-23-16-29-17-24(23)14-20;17-15(18)12-3-1-2-10(6-12)11-4-5-13-8-16-9-14(13)7-11;1-11(10-15-7-2-3-8-15)12-5-4-6-13(14)9-12;13-11-5-3-4-10(8-11)12(14)9-15-6-1-2-7-15;1-8(7-14-15(2,12)13)9-4-3-5-10(11)6-9;1-7(6-11)8-3-2-4-9(10)5-8/h3-10,13-15,17,26H,1-2,11-12,16,18H2,(H,30,32);1-7,9H,8H2,(H,17,18);4-6,9,11H,2-3,7-8,10H2,1H3;3-5,8,12H,1-2,6-7,9,14H2;3-6,8H,7H2,1-2H3;2-5,7,11H,6H2,1H3.
What are the key properties of 2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid?
2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid has a molecular weight of 1466.81 g/mol, XLogP of 16.75, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)propan-1-ol;2-(3-fluorophenyl)propyl methanesulfonate;1-[2-(3-fluorophenyl)propyl]pyrrolidine;1-(3-fluorophenyl)-2-pyrrolidin-1-ylethanamine;N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide;3-(1H-isoindol-5-yl)benzoic acid is sourced from PubChem (CID 163782621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).