(3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone

C15H20F2N2O — CID 107121163

IUPAC(3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cc(F)cc(N)c2F)CC1
InChIInChI=1S/C15H20F2N2O/c1-15(2)4-3-6-19(7-5-15)14(20)11-8-10(16)9-12(18)13(11)17/h8-9H,3-7,18H2,1-2H3
InChIKeyKFZJIBULSCFOLF-UHFFFAOYSA-N
MW282.33 g/mol
LogP3.20
Rot. Bonds1

About (3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone

(3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 107121163) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is (3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
PubChem CID107121163
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name(3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cc(F)cc(N)c2F)CC1
InChIInChI=1S/C15H20F2N2O/c1-15(2)4-3-6-19(7-5-15)14(20)11-8-10(16)9-12(18)13(11)17/h8-9H,3-7,18H2,1-2H3
InChIKeyKFZJIBULSCFOLF-UHFFFAOYSA-N
XLogP3.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-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

(3-amino-2,5-difluorophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107121477
(3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone
CID 107121117
(5-amino-2-fluoro-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103296424
(2-amino-5-fluoro-3-pyridinyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 114035004
N-[1-(3-amino-2,5-difluorobenzoyl)piperidin-3-yl]acetamide
CID 107120711
(4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone
CID 80711269
(3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 107121474
(3-amino-2,5-difluorophenyl)-(4-propylpiperidin-1-yl)methanone
CID 107120978
(3-amino-2,5-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 107121033
(3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210119
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone
CID 107120588
(3-amino-2,5-difluorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 107120733

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of (3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone (CID 107121163) is (3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for (3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2cc(F)cc(N)c2F)CC1.
What is the InChIKey of (3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is KFZJIBULSCFOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-15(2)4-3-6-19(7-5-15)14(20)11-8-10(16)9-12(18)13(11)17/h8-9H,3-7,18H2,1-2H3.
What are the key properties of (3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
(3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 282.33 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 107121163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).