1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine

C14H21BrFN — CID 115845296

IUPAC1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine
SMILESCCCC(C)CC(NC)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H21BrFN/c1-4-5-10(2)8-14(17-3)11-6-7-12(15)13(16)9-11/h6-7,9-10,14,17H,4-5,8H2,1-3H3
InChIKeyIJFTZSDBKWCGID-UHFFFAOYSA-N
MW302.23 g/mol
LogP4.68
Rot. Bonds6

About 1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine

1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine (PubChem CID 115845296) has the molecular formula C14H21BrFN and a molecular weight of 302.23 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine
PubChem CID115845296
Molecular FormulaC14H21BrFN
Molecular Weight302.23 g/mol
Exact Mass301.08
IUPAC Name1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine
SMILESCCCC(C)CC(NC)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H21BrFN/c1-4-5-10(2)8-14(17-3)11-6-7-12(15)13(16)9-11/h6-7,9-10,14,17H,4-5,8H2,1-3H3
InChIKeyIJFTZSDBKWCGID-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-fluoro-4-methylphenyl)-N,3-dimethylhexan-1-amine
CID 62599815
[1-(3-bromo-4-fluorophenyl)-3-methylhexyl]hydrazine
CID 105264096
[1-(3,4-difluorophenyl)-3-methylhexyl]hydrazine
CID 105197095
1-(3,4-difluorophenyl)-N-ethyl-3-methylhexan-1-amine
CID 63413122
1-(3-chloro-4-methylphenyl)-N,3-dimethylhexan-1-amine
CID 115845717
1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 115781989
1-(3-bromo-4-fluorophenyl)-3-ethyl-N-methylpentan-1-amine
CID 82922196
1-(4-bromo-3-fluorophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 63527917
1-(2,4-dibromophenyl)-N,3-dimethylhexan-1-amine
CID 107945526
(1S)-1-(4-bromo-3-fluorophenyl)butan-1-amine
CID 130730633
1-(2-fluoro-4-methylphenyl)-N,3-dimethylhexan-1-amine
CID 115845233
1-(4-bromo-3-fluorophenyl)-2-(2-bromophenyl)-N-methylethanamine
CID 115786942

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine (CID 115845296) is 1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine is CCCC(C)CC(NC)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine?
The InChIKey is IJFTZSDBKWCGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN/c1-4-5-10(2)8-14(17-3)11-6-7-12(15)13(16)9-11/h6-7,9-10,14,17H,4-5,8H2,1-3H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine?
1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine has a molecular weight of 302.23 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine is sourced from PubChem (CID 115845296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).