N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine

C14H18BrF2N — CID 107609540

IUPACN-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine
SMILESCC1CCCC(Nc2cc(F)c(Br)cc2F)CC1
InChIInChI=1S/C14H18BrF2N/c1-9-3-2-4-10(6-5-9)18-14-8-12(16)11(15)7-13(14)17/h7-10,18H,2-6H2,1H3
InChIKeyZHKZQXVIKMNEAD-UHFFFAOYSA-N
MW318.21 g/mol
LogP5.11
Rot. Bonds2

About N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine

N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine (PubChem CID 107609540) has the molecular formula C14H18BrF2N and a molecular weight of 318.21 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine
PubChem CID107609540
Molecular FormulaC14H18BrF2N
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine
SMILESCC1CCCC(Nc2cc(F)c(Br)cc2F)CC1
InChIInChI=1S/C14H18BrF2N/c1-9-3-2-4-10(6-5-9)18-14-8-12(16)11(15)7-13(14)17/h7-10,18H,2-6H2,1H3
InChIKeyZHKZQXVIKMNEAD-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.21
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-4-fluorophenyl)-4-methylcycloheptan-1-amine
CID 104776025
N-(2,4-dibromophenyl)-4-methylcycloheptan-1-amine
CID 65080810
4-bromo-N-cyclopropyl-5-fluoro-2-methylaniline
CID 103439382
4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline
CID 107609541
N-(4-bromo-2,5-difluorophenyl)oxan-3-amine
CID 107609816
N-(3,4-difluorophenyl)-4-methylcycloheptan-1-amine
CID 65081163
2-bromo-4,6-difluoro-N-(4-methylcyclohexyl)aniline
CID 43168287
5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline
CID 102852647
5-bromo-6-[(4-methylcycloheptyl)amino]-1,3-dihydrobenzimidazol-2-one
CID 65080019
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
2,4-difluoro-N-(3-methylcyclohexyl)aniline
CID 43104581
5-chloro-2-fluoro-N-(4-methylcyclohexyl)aniline
CID 43438410

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine (CID 107609540) is N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine is CC1CCCC(Nc2cc(F)c(Br)cc2F)CC1.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine?
The InChIKey is ZHKZQXVIKMNEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N/c1-9-3-2-4-10(6-5-9)18-14-8-12(16)11(15)7-13(14)17/h7-10,18H,2-6H2,1H3.
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine?
N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine has a molecular weight of 318.21 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine is sourced from PubChem (CID 107609540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).