1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine

C14H21BrFN — CID 115781989

IUPAC1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)C)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H21BrFN/c1-4-7-17-14(8-10(2)3)11-5-6-12(15)13(16)9-11/h5-6,9-10,14,17H,4,7-8H2,1-3H3
InChIKeyREFHXVGRCBZBPD-UHFFFAOYSA-N
MW302.23 g/mol
LogP4.68
Rot. Bonds6

About 1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine

1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine (PubChem CID 115781989) has the molecular formula C14H21BrFN and a molecular weight of 302.23 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine
PubChem CID115781989
Molecular FormulaC14H21BrFN
Molecular Weight302.23 g/mol
Exact Mass301.08
IUPAC Name1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)C)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H21BrFN/c1-4-7-17-14(8-10(2)3)11-5-6-12(15)13(16)9-11/h5-6,9-10,14,17H,4,7-8H2,1-3H3
InChIKeyREFHXVGRCBZBPD-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-(4-bromo-3-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 104992611
N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 115851486
1-(4-bromo-3-fluorophenyl)-N-propyloct-7-en-1-amine
CID 107011673
N-ethyl-1-(3-fluoro-4-methylphenyl)-3-methylbutan-1-amine
CID 60818718
1-(2,4-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 43496303
1-(4-bromo-3-fluorophenyl)-N,3-dimethylhexan-1-amine
CID 115845296
2-(4-bromo-3-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 81441071
1-(3-fluoro-4-methylphenyl)-3-methoxy-N-propylbutan-1-amine
CID 107129130
N-[(4-bromo-3-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 63503524
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
CID 81431276
1-(2,4-dibromophenyl)-3-methyl-N-propylbutan-1-amine
CID 107944978
3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 60819147

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine (CID 115781989) is 1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine is CCCNC(CC(C)C)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine?
The InChIKey is REFHXVGRCBZBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN/c1-4-7-17-14(8-10(2)3)11-5-6-12(15)13(16)9-11/h5-6,9-10,14,17H,4,7-8H2,1-3H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine?
1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-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)-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 115781989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).