(5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone

C14H19FN2O — CID 114271606

IUPAC(5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone
SMILESCc1cc(F)c(N)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C14H19FN2O/c1-10-8-12(15)13(16)9-11(10)14(18)17-6-4-2-3-5-7-17/h8-9H,2-7,16H2,1H3
InChIKeyOCLZLONPNRDHOD-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.73
Rot. Bonds1

About (5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone

(5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone (PubChem CID 114271606) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is (5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone
PubChem CID114271606
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name(5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone
SMILESCc1cc(F)c(N)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C14H19FN2O/c1-10-8-12(15)13(16)9-11(10)14(18)17-6-4-2-3-5-7-17/h8-9H,2-7,16H2,1H3
InChIKeyOCLZLONPNRDHOD-UHFFFAOYSA-N
XLogP2.73
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone 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

(2-fluoro-5-hydroxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 171906066
(5-amino-2-fluoro-3-methylphenyl)-piperidin-1-ylmethanone
CID 103295707
(5-bromo-2-fluoro-4-methylphenyl)-piperidin-1-ylmethanone
CID 146171182
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65368273
2,4-dimethyl-5-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65366845
(2-bromo-5-fluoro-4-methylphenyl)-piperidin-1-ylmethanone
CID 172913969
(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
(5-amino-2,4-difluorophenyl)-piperazin-1-ylmethanone
CID 82511462
(4,5-difluoro-2-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 593464
(5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 62831061

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone?
The IUPAC name of (5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone (CID 114271606) is (5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone.
What is the SMILES notation for (5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone?
The canonical SMILES for (5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone is Cc1cc(F)c(N)cc1C(=O)N1CCCCCC1.
What is the InChIKey of (5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone?
The InChIKey is OCLZLONPNRDHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-10-8-12(15)13(16)9-11(10)14(18)17-6-4-2-3-5-7-17/h8-9H,2-7,16H2,1H3.
What are the key properties of (5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone?
(5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone has a molecular weight of 250.32 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone is sourced from PubChem (CID 114271606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).