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

C16H22F2N2O — CID 107121117

IUPAC(3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cc(F)cc(N)c2F)CC1
InChIInChI=1S/C16H22F2N2O/c1-2-4-11-5-3-7-20(8-6-11)16(21)13-9-12(17)10-14(19)15(13)18/h9-11H,2-8,19H2,1H3
InChIKeyZWIITGADYAVQOR-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.59
Rot. Bonds3

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

(3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone (PubChem CID 107121117) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is (3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone
PubChem CID107121117
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name(3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cc(F)cc(N)c2F)CC1
InChIInChI=1S/C16H22F2N2O/c1-2-4-11-5-3-7-20(8-6-11)16(21)13-9-12(17)10-14(19)15(13)18/h9-11H,2-8,19H2,1H3
InChIKeyZWIITGADYAVQOR-UHFFFAOYSA-N
XLogP3.59
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.59
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-propylazepan-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)-(4-propylpiperidin-1-yl)methanone
CID 107120978
(2-amino-5-fluorophenyl)-(4-propylpiperidin-1-yl)methanone
CID 62198513
(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107121517
(2-amino-4,5-difluorophenyl)-(4-propylpiperidin-1-yl)methanone
CID 62199600
(5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107185271
(3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 115930560
(3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107121163
N-[1-(3-amino-2,5-difluorobenzoyl)piperidin-3-yl]acetamide
CID 107120711
(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
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone
CID 107120588
(5-amino-2,4-dimethylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 102705488
(2-hydroxy-5-methylphenyl)-(4-propylazepan-1-yl)methanone
CID 62079849

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone?
The IUPAC name of (3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone (CID 107121117) is (3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone.
What is the SMILES notation for (3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone?
The canonical SMILES for (3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone is CCCC1CCCN(C(=O)c2cc(F)cc(N)c2F)CC1.
What is the InChIKey of (3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone?
The InChIKey is ZWIITGADYAVQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-2-4-11-5-3-7-20(8-6-11)16(21)13-9-12(17)10-14(19)15(13)18/h9-11H,2-8,19H2,1H3.
What are the key properties of (3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone?
(3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone has a molecular weight of 296.36 g/mol, XLogP of 3.59, 3 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-propylazepan-1-yl)methanone is sourced from PubChem (CID 107121117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).