N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine

C13H17BrFNO — CID 103271856

IUPACN-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine
SMILESCc1cc(F)c(Br)cc1NC1CCCOCC1
InChIInChI=1S/C13H17BrFNO/c1-9-7-12(15)11(14)8-13(9)16-10-3-2-5-17-6-4-10/h7-8,10,16H,2-6H2,1H3
InChIKeyVHQJZJMFPQUGKW-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.88
Rot. Bonds2

About N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine

N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine (PubChem CID 103271856) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine
PubChem CID103271856
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC NameN-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine
SMILESCc1cc(F)c(Br)cc1NC1CCCOCC1
InChIInChI=1S/C13H17BrFNO/c1-9-7-12(15)11(14)8-13(9)16-10-3-2-5-17-6-4-10/h7-8,10,16H,2-6H2,1H3
InChIKeyVHQJZJMFPQUGKW-UHFFFAOYSA-N
XLogP3.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-cyclopropyl-5-fluoro-2-methylaniline
CID 103439382
N-(5-bromo-2,4-difluorophenyl)oxan-3-amine
CID 102852792
5-bromo-4-fluoro-N-(3-methoxycyclohexyl)-2-methylaniline
CID 107591263
N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine
CID 113445409
N-(4-bromo-2,5-difluorophenyl)oxan-3-amine
CID 107609816
N-(2,5-difluorophenyl)oxepan-4-amine
CID 65076714
5-bromo-4-fluoro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 107591458
N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine
CID 103582092
1-N-(5-bromo-4-fluoro-2-methylphenyl)cyclobutane-1,3-diamine
CID 107591345
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761
N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine
CID 107644116
N-(3,5-dimethylphenyl)oxepan-4-amine
CID 65076882

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine?
The IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine (CID 103271856) is N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine?
The canonical SMILES for N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine is Cc1cc(F)c(Br)cc1NC1CCCOCC1.
What is the InChIKey of N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine?
The InChIKey is VHQJZJMFPQUGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-9-7-12(15)11(14)8-13(9)16-10-3-2-5-17-6-4-10/h7-8,10,16H,2-6H2,1H3.
What are the key properties of N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine?
N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine has a molecular weight of 302.19 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine is sourced from PubChem (CID 103271856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).