2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile

C20H22FN3O — CID 97262113

IUPAC2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile
SMILESCOc1ccc([C@@H](CN2CCCC2)Nc2cccc(F)c2C#N)cc1
InChIInChI=1S/C20H22FN3O/c1-25-16-9-7-15(8-10-16)20(14-24-11-2-3-12-24)23-19-6-4-5-18(21)17(19)13-22/h4-10,20,23H,2-3,11-12,14H2,1H3/t20-/m1/s1
InChIKeyQCLYSEGWHHKYDJ-HXUWFJFHSA-N
MW339.41 g/mol
LogP3.95
Rot. Bonds6

About 2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile

2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile (PubChem CID 97262113) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile
PubChem CID97262113
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile
SMILESCOc1ccc([C@@H](CN2CCCC2)Nc2cccc(F)c2C#N)cc1
InChIInChI=1S/C20H22FN3O/c1-25-16-9-7-15(8-10-16)20(14-24-11-2-3-12-24)23-19-6-4-5-18(21)17(19)13-22/h4-10,20,23H,2-3,11-12,14H2,1H3/t20-/m1/s1
InChIKeyQCLYSEGWHHKYDJ-HXUWFJFHSA-N
XLogP3.95
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(4-methoxyphenyl)-N-methyl-2-pyrrolidin-1-ylethanamine
CID 139630399
2-fluoro-6-[[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]benzonitrile
CID 35784561
2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
CID 43399649
2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile
CID 52855451
2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133287453
2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871194
2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile
CID 31664189
(1S,2S)-2-amino-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 11652165
2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 43402732
2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile
CID 9024491
2-fluoro-6-[1-(2-methoxyphenyl)ethylamino]benzonitrile
CID 43398727
methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile (CID 97262113) is 2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile is COc1ccc([C@@H](CN2CCCC2)Nc2cccc(F)c2C#N)cc1.
What is the InChIKey of 2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile?
The InChIKey is QCLYSEGWHHKYDJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-25-16-9-7-15(8-10-16)20(14-24-11-2-3-12-24)23-19-6-4-5-18(21)17(19)13-22/h4-10,20,23H,2-3,11-12,14H2,1H3/t20-/m1/s1.
What are the key properties of 2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile?
2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile has a molecular weight of 339.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile is sourced from PubChem (CID 97262113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).