ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol

C27H43FN2O2 — CID 155698677

IUPACethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol
SMILESCC.CC.Cc1ccc(C(O)C2CCCN2)cc1.OC(c1cccc(F)c1)C1CCCN1
InChIInChI=1S/C12H17NO.C11H14FNO.2C2H6/c1-9-4-6-10(7-5-9)12(14)11-3-2-8-13-11;12-9-4-1-3-8(7-9)11(14)10-5-2-6-13-10;2*1-2/h4-7,11-14H,2-3,8H2,1H3;1,3-4,7,10-11,13-14H,2,5-6H2;2*1-2H3
InChIKeyDRUILLUVMQNTPW-UHFFFAOYSA-N
MW446.65 g/mol
LogP5.44
Rot. Bonds4

About ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol

ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol (PubChem CID 155698677) has the molecular formula C27H43FN2O2 and a molecular weight of 446.65 g/mol. Its IUPAC name is ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol.

Molecular Properties

Compound Nameethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol
PubChem CID155698677
Molecular FormulaC27H43FN2O2
Molecular Weight446.65 g/mol
Exact Mass446.33
IUPAC Nameethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol
SMILESCC.CC.Cc1ccc(C(O)C2CCCN2)cc1.OC(c1cccc(F)c1)C1CCCN1
InChIInChI=1S/C12H17NO.C11H14FNO.2C2H6/c1-9-4-6-10(7-5-9)12(14)11-3-2-8-13-11;12-9-4-1-3-8(7-9)11(14)10-5-2-6-13-10;2*1-2/h4-7,11-14H,2-3,8H2,1H3;1,3-4,7,10-11,13-14H,2,5-6H2;2*1-2H3
InChIKeyDRUILLUVMQNTPW-UHFFFAOYSA-N
XLogP5.44
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;(3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 142546484
ethane;(4-methylphenyl)-pyrrolidin-2-ylmethanol
CID 142507494
(S)-(4-methylphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 39238470
(R)-(3,4-difluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 93183518
3-[hydroxy(pyrrolidin-2-yl)methyl]phenol
CID 83484257
phenyl-[(2R)-pyrrolidin-2-yl]methanol;hydrochloride
CID 68687169
(S)-(6,6-dimethylpiperidin-2-yl)-(3-fluorophenyl)methanol
CID 155127031
(3-propylphenyl)-pyrrolidin-2-ylmethanol
CID 106640142
ethane;(4-methoxyphenyl)-pyrrolidin-2-ylmethanol
CID 142507524
(4,4-dimethylazetidin-2-yl)-(3-fluorophenyl)methanol
CID 155134327
(3-methoxyphenyl)-[(2S)-piperidin-2-yl]methanol
CID 69187424
piperidin-2-yl-[3-(trifluoromethyl)phenyl]methanol
CID 23467209

Frequently Asked Questions

What is the IUPAC name of ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol?
The IUPAC name of ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol (CID 155698677) is ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol.
What is the SMILES notation for ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol?
The canonical SMILES for ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol is CC.CC.Cc1ccc(C(O)C2CCCN2)cc1.OC(c1cccc(F)c1)C1CCCN1.
What is the InChIKey of ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol?
The InChIKey is DRUILLUVMQNTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C11H14FNO.2C2H6/c1-9-4-6-10(7-5-9)12(14)11-3-2-8-13-11;12-9-4-1-3-8(7-9)11(14)10-5-2-6-13-10;2*1-2/h4-7,11-14H,2-3,8H2,1H3;1,3-4,7,10-11,13-14H,2,5-6H2;2*1-2H3.
What are the key properties of ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol?
ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol has a molecular weight of 446.65 g/mol, XLogP of 5.44, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol is sourced from PubChem (CID 155698677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).