4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile

C17H17FN2 — CID 81365102

IUPAC4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile
SMILESCC(N[C@@H](C)c1cccc(F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C17H17FN2/c1-12(15-8-6-14(11-19)7-9-15)20-13(2)16-4-3-5-17(18)10-16/h3-10,12-13,20H,1-2H3/t12?,13-/m0/s1
InChIKeyZVWSNNKEEDGEJV-ABLWVSNPSA-N
MW268.34 g/mol
LogP4.11
Rot. Bonds4

About 4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile

4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile (PubChem CID 81365102) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile
PubChem CID81365102
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile
SMILESCC(N[C@@H](C)c1cccc(F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C17H17FN2/c1-12(15-8-6-14(11-19)7-9-15)20-13(2)16-4-3-5-17(18)10-16/h3-10,12-13,20H,1-2H3/t12?,13-/m0/s1
InChIKeyZVWSNNKEEDGEJV-ABLWVSNPSA-N
XLogP4.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]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

1-(4-fluorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]ethanamine
CID 81364880
4-[1-[1-(3-fluorophenyl)ethylamino]ethyl]phenol
CID 43205919
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
(1R)-N-[1-(3,4-difluorophenyl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81368634
4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile
CID 43123252
(1R)-N-[1-(3-fluorophenyl)ethyl]-1-pyridin-4-ylethanamine
CID 81405407
N-[(1S)-1-(3-fluorophenyl)ethyl]but-3-yn-2-amine
CID 104865323
ethane;N-[1-(3-fluorophenyl)ethyl]propan-2-amine
CID 170709234
(1R)-N-[1-(3,4-dichlorophenyl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81369376
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile (CID 81365102) is 4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile is CC(N[C@@H](C)c1cccc(F)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile?
The InChIKey is ZVWSNNKEEDGEJV-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H17FN2/c1-12(15-8-6-14(11-19)7-9-15)20-13(2)16-4-3-5-17(18)10-16/h3-10,12-13,20H,1-2H3/t12?,13-/m0/s1.
What are the key properties of 4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile?
4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile has a molecular weight of 268.34 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 81365102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).