4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile

C12H15FN2O — CID 129313442

IUPAC4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile
SMILESCOCC(c1ccc(C#N)cc1)C(N)CF
InChIInChI=1S/C12H15FN2O/c1-16-8-11(12(15)6-13)10-4-2-9(7-14)3-5-10/h2-5,11-12H,6,8,15H2,1H3
InChIKeyCWOMULHQZKRVCF-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.59
Rot. Bonds5

About 4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile

4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile (PubChem CID 129313442) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile
PubChem CID129313442
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile
SMILESCOCC(c1ccc(C#N)cc1)C(N)CF
InChIInChI=1S/C12H15FN2O/c1-16-8-11(12(15)6-13)10-4-2-9(7-14)3-5-10/h2-5,11-12H,6,8,15H2,1H3
InChIKeyCWOMULHQZKRVCF-UHFFFAOYSA-N
XLogP1.59
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3-amino-4-fluoro-1-methoxybutan-2-yl)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

4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride
CID 171217694
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
4-(1-aminoethyl)benzonitrile
CID 11544790
4-(1-amino-2,2-difluoroethyl)benzonitrile
CID 130062082
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
4-[(1R)-1-amino-3,3-difluoropropyl]benzonitrile
CID 131626102
4-[(2R)-1-aminopropan-2-yl]benzonitrile
CID 139426388
4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile
CID 124518543
4-(1-amino-2-trimethylsilylethyl)benzonitrile
CID 67325387
4-(1-amino-3,3,3-trifluoropropyl)benzonitrile
CID 122174182
4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile
CID 103922135
4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile
CID 106190442

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile?
The IUPAC name of 4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile (CID 129313442) is 4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile.
What is the SMILES notation for 4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile?
The canonical SMILES for 4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile is COCC(c1ccc(C#N)cc1)C(N)CF.
What is the InChIKey of 4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile?
The InChIKey is CWOMULHQZKRVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-16-8-11(12(15)6-13)10-4-2-9(7-14)3-5-10/h2-5,11-12H,6,8,15H2,1H3.
What are the key properties of 4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile?
4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile has a molecular weight of 222.26 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile is sourced from PubChem (CID 129313442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).