N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H14F2N2 — CID 2369040

IUPACN-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFc1ccc(F)c(NC2=NCCCCC2)c1
InChIInChI=1S/C12H14F2N2/c13-9-5-6-10(14)11(8-9)16-12-4-2-1-3-7-15-12/h5-6,8H,1-4,7H2,(H,15,16)
InChIKeyCYYMJRIPPDUOCY-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.35
Rot. Bonds1

About N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2369040) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2369040
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC NameN-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFc1ccc(F)c(NC2=NCCCCC2)c1
InChIInChI=1S/C12H14F2N2/c13-9-5-6-10(14)11(8-9)16-12-4-2-1-3-7-15-12/h5-6,8H,1-4,7H2,(H,15,16)
InChIKeyCYYMJRIPPDUOCY-UHFFFAOYSA-N
XLogP3.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine 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

Ethanimidamide, N,N'-diphenyl-
CID 12117
Phenamazoline
CID 3084422
1-Cyano-N,N'-diphenylformamidine
CID 22814
N-(4-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2337750
N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide
CID 16243527
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-methylaniline
CID 13869765
1-(4-Aminobutyl)-3-(4-fluorophenyl)guanidine
CID 45267902
N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 2112404
N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2329080
N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 659842
(1E)-1-[amino-(3,4-difluoroanilino)methylidene]-2-heptylguanidine
CID 156021137
2-(Heptafluoropropyl)-1-phenyl-4,5-dihydro-1H-imidazole
CID 72942200

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2369040) is N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is Fc1ccc(F)c(NC2=NCCCCC2)c1.
What is the InChIKey of N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is CYYMJRIPPDUOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2/c13-9-5-6-10(14)11(8-9)16-12-4-2-1-3-7-15-12/h5-6,8H,1-4,7H2,(H,15,16).
What are the key properties of N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 224.25 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2369040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).