1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine

C16H25BrFN — CID 115843240

IUPAC1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine
SMILESCCCCCC(Cc1ccc(F)cc1Br)NCCC
InChIInChI=1S/C16H25BrFN/c1-3-5-6-7-15(19-10-4-2)11-13-8-9-14(18)12-16(13)17/h8-9,12,15,19H,3-7,10-11H2,1-2H3
InChIKeyHCGRROXRKNNLKC-UHFFFAOYSA-N
MW330.28 g/mol
LogP5.08
Rot. Bonds9

About 1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine

1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine (PubChem CID 115843240) has the molecular formula C16H25BrFN and a molecular weight of 330.28 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine
PubChem CID115843240
Molecular FormulaC16H25BrFN
Molecular Weight330.28 g/mol
Exact Mass329.12
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine
SMILESCCCCCC(Cc1ccc(F)cc1Br)NCCC
InChIInChI=1S/C16H25BrFN/c1-3-5-6-7-15(19-10-4-2)11-13-8-9-14(18)12-16(13)17/h8-9,12,15,19H,3-7,10-11H2,1-2H3
InChIKeyHCGRROXRKNNLKC-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.28
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-fluorophenyl)-N-propylbutan-2-amine
CID 62601157
1-(5-fluoro-2-methylphenyl)-N-propylheptan-2-amine
CID 105377481
1-(2-bromo-4-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105136340
1-(2-bromo-4-fluorophenyl)-4-ethoxy-N-propylbutan-2-amine
CID 105136270
1-(2-chloro-4-fluorophenyl)-N-propylnonan-2-amine
CID 63419904
1-(4-fluorophenyl)-N-propylheptan-2-amine
CID 55187752
N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine
CID 106023088
1-(2,4-difluorophenyl)-6,6,6-trifluoro-N-propylhexan-2-amine
CID 115516838
N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine
CID 63452545
N-[2-(2-bromo-4-fluorophenyl)-1-phenylethyl]propan-1-amine
CID 63413016
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
1-(2,4-difluorophenyl)-N-methylundecan-2-amine
CID 64560625

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine (CID 115843240) is 1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine is CCCCCC(Cc1ccc(F)cc1Br)NCCC.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine?
The InChIKey is HCGRROXRKNNLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFN/c1-3-5-6-7-15(19-10-4-2)11-13-8-9-14(18)12-16(13)17/h8-9,12,15,19H,3-7,10-11H2,1-2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine?
1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine has a molecular weight of 330.28 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine is sourced from PubChem (CID 115843240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).