4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile

C19H19FN2 — CID 97231657

IUPAC4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN[C@@H](Cc2ccccc2)C2CC2)c(F)c1
InChIInChI=1S/C19H19FN2/c20-18-10-15(12-21)6-7-17(18)13-22-19(16-8-9-16)11-14-4-2-1-3-5-14/h1-7,10,16,19,22H,8-9,11,13H2/t19-/m0/s1
InChIKeyJXRWAKCZQVNKGP-IBGZPJMESA-N
MW294.37 g/mol
LogP3.81
Rot. Bonds6

About 4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile

4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile (PubChem CID 97231657) has the molecular formula C19H19FN2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile
PubChem CID97231657
Molecular FormulaC19H19FN2
Molecular Weight294.37 g/mol
Exact Mass294.15
IUPAC Name4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN[C@@H](Cc2ccccc2)C2CC2)c(F)c1
InChIInChI=1S/C19H19FN2/c20-18-10-15(12-21)6-7-17(18)13-22-19(16-8-9-16)11-14-4-2-1-3-5-14/h1-7,10,16,19,22H,8-9,11,13H2/t19-/m0/s1
InChIKeyJXRWAKCZQVNKGP-IBGZPJMESA-N
XLogP3.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile 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

3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile
CID 56810906
3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 55182013
3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81347792
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
N-[(4-cyano-2-fluorophenyl)methyl]-1,1-difluoromethanesulfonamide
CID 63359572
3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 115615985
3-fluoro-4-[[(4-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 106133058
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
CID 81384437
N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile (CID 97231657) is 4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile is N#Cc1ccc(CN[C@@H](Cc2ccccc2)C2CC2)c(F)c1.
What is the InChIKey of 4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile?
The InChIKey is JXRWAKCZQVNKGP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19FN2/c20-18-10-15(12-21)6-7-17(18)13-22-19(16-8-9-16)11-14-4-2-1-3-5-14/h1-7,10,16,19,22H,8-9,11,13H2/t19-/m0/s1.
What are the key properties of 4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile?
4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile has a molecular weight of 294.37 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 97231657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).