5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine

C35H43F2NO — CID 145352127

IUPAC5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine
SMILESCCCC(COC(C)(C)CCF)Cc1ccc(C2=C(c3ccc(C)cc3F)CCCc3cc(N)ccc32)cc1
InChIInChI=1S/C35H43F2NO/c1-5-7-26(23-39-35(3,4)18-19-36)21-25-11-13-27(14-12-25)34-30-17-15-29(38)22-28(30)8-6-9-32(34)31-16-10-24(2)20-33(31)37/h10-17,20,22,26H,5-9,18-19,21,23,38H2,1-4H3
InChIKeyJGSAIYQDQJBPQP-UHFFFAOYSA-N
MW531.73 g/mol
LogP9.13
Rot. Bonds11

About 5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine

5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine (PubChem CID 145352127) has the molecular formula C35H43F2NO and a molecular weight of 531.73 g/mol. Its IUPAC name is 5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine.

Molecular Properties

Compound Name5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine
PubChem CID145352127
Molecular FormulaC35H43F2NO
Molecular Weight531.73 g/mol
Exact Mass531.33
IUPAC Name5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine
SMILESCCCC(COC(C)(C)CCF)Cc1ccc(C2=C(c3ccc(C)cc3F)CCCc3cc(N)ccc32)cc1
InChIInChI=1S/C35H43F2NO/c1-5-7-26(23-39-35(3,4)18-19-36)21-25-11-13-27(14-12-25)34-30-17-15-29(38)22-28(30)8-6-9-32(34)31-16-10-24(2)20-33(31)37/h10-17,20,22,26H,5-9,18-19,21,23,38H2,1-4H3
InChIKeyJGSAIYQDQJBPQP-UHFFFAOYSA-N
XLogP9.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.73
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The IUPAC name of 5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine (CID 145352127) is 5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine.
What is the SMILES notation for 5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The canonical SMILES for 5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine is CCCC(COC(C)(C)CCF)Cc1ccc(C2=C(c3ccc(C)cc3F)CCCc3cc(N)ccc32)cc1.
What is the InChIKey of 5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The InChIKey is JGSAIYQDQJBPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F2NO/c1-5-7-26(23-39-35(3,4)18-19-36)21-25-11-13-27(14-12-25)34-30-17-15-29(38)22-28(30)8-6-9-32(34)31-16-10-24(2)20-33(31)37/h10-17,20,22,26H,5-9,18-19,21,23,38H2,1-4H3.
What are the key properties of 5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine?
5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine has a molecular weight of 531.73 g/mol, XLogP of 9.13, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine is sourced from PubChem (CID 145352127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).