4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile

C15H12F2N2O — CID 107665517

IUPAC4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile
SMILESC[C@@H](N)c1c(F)cccc1Oc1ccc(C#N)cc1F
InChIInChI=1S/C15H12F2N2O/c1-9(19)15-11(16)3-2-4-14(15)20-13-6-5-10(8-18)7-12(13)17/h2-7,9H,19H2,1H3/t9-/m1/s1
InChIKeyBOCJRBMTGKMBNB-SECBINFHSA-N
MW274.27 g/mol
LogP3.65
Rot. Bonds3

About 4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile

4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile (PubChem CID 107665517) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile
PubChem CID107665517
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile
SMILESC[C@@H](N)c1c(F)cccc1Oc1ccc(C#N)cc1F
InChIInChI=1S/C15H12F2N2O/c1-9(19)15-11(16)3-2-4-14(15)20-13-6-5-10(8-18)7-12(13)17/h2-7,9H,19H2,1H3/t9-/m1/s1
InChIKeyBOCJRBMTGKMBNB-SECBINFHSA-N
XLogP3.65
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-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

4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile
CID 107665589
1-[2-(4-bromo-2-fluorophenoxy)-6-fluorophenyl]ethanamine
CID 43123461
4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile
CID 43657243
(1R)-1-[2-fluoro-6-(2-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370027
4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 43657436
3-fluoro-4-[2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 107666090
3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666030
3-fluoro-4-(2-methoxyphenoxy)benzonitrile
CID 43657455
4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile
CID 107665508
4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile
CID 78938589
4-(2-fluorophenoxy)-3-methylbenzonitrile
CID 54934331
(1R)-1-[2-fluoro-6-(2-fluoro-3-methylphenoxy)phenyl]ethanamine
CID 107658794

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile (CID 107665517) is 4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile is C[C@@H](N)c1c(F)cccc1Oc1ccc(C#N)cc1F.
What is the InChIKey of 4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile?
The InChIKey is BOCJRBMTGKMBNB-SECBINFHSA-N. The full InChI is InChI=1S/C15H12F2N2O/c1-9(19)15-11(16)3-2-4-14(15)20-13-6-5-10(8-18)7-12(13)17/h2-7,9H,19H2,1H3/t9-/m1/s1.
What are the key properties of 4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile?
4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile has a molecular weight of 274.27 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107665517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).