1-(3-bromo-2-fluorophenyl)undecan-1-amine

C17H27BrFN — CID 107952817

IUPAC1-(3-bromo-2-fluorophenyl)undecan-1-amine
SMILESCCCCCCCCCCC(N)c1cccc(Br)c1F
InChIInChI=1S/C17H27BrFN/c1-2-3-4-5-6-7-8-9-13-16(20)14-11-10-12-15(18)17(14)19/h10-12,16H,2-9,13,20H2,1H3
InChIKeyQSSVXHOPPRIBED-UHFFFAOYSA-N
MW344.31 g/mol
LogP6.12
Rot. Bonds10

About 1-(3-bromo-2-fluorophenyl)undecan-1-amine

1-(3-bromo-2-fluorophenyl)undecan-1-amine (PubChem CID 107952817) has the molecular formula C17H27BrFN and a molecular weight of 344.31 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)undecan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)undecan-1-amine
PubChem CID107952817
Molecular FormulaC17H27BrFN
Molecular Weight344.31 g/mol
Exact Mass343.13
IUPAC Name1-(3-bromo-2-fluorophenyl)undecan-1-amine
SMILESCCCCCCCCCCC(N)c1cccc(Br)c1F
InChIInChI=1S/C17H27BrFN/c1-2-3-4-5-6-7-8-9-13-16(20)14-11-10-12-15(18)17(14)19/h10-12,16H,2-9,13,20H2,1H3
InChIKeyQSSVXHOPPRIBED-UHFFFAOYSA-N
XLogP6.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.31
LogP ≤ 56.12
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-(3-bromo-2-fluorophenyl)butan-1-amine
CID 103692974
(1R)-1-(3-bromo-2-fluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171203680
1-(3-bromo-2-methylphenyl)octan-1-amine
CID 115832299
1-(2-bromophenyl)hexan-1-amine
CID 62604682
1-(2-bromo-3-fluorophenyl)nonan-1-amine
CID 115835760
1-(3-bromo-2-fluorophenyl)octylhydrazine
CID 106649741
(1R)-1-(3-bromo-2-fluorophenyl)propan-1-amine
CID 131190372
1-(2-fluoro-3-methoxyphenyl)nonan-1-amine
CID 105025092
1-(3-bromo-2-fluorophenyl)-N-methylheptan-1-amine
CID 106648270
2-[(1R)-1-aminohexyl]-6-bromophenol;hydrochloride
CID 171202780
(1R)-1-(2-bromophenyl)pentan-1-amine
CID 171198050
(1S)-1-(2-chloro-3-fluorophenyl)hexan-1-amine
CID 171222601

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)undecan-1-amine?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)undecan-1-amine (CID 107952817) is 1-(3-bromo-2-fluorophenyl)undecan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)undecan-1-amine?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)undecan-1-amine is CCCCCCCCCCC(N)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)undecan-1-amine?
The InChIKey is QSSVXHOPPRIBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrFN/c1-2-3-4-5-6-7-8-9-13-16(20)14-11-10-12-15(18)17(14)19/h10-12,16H,2-9,13,20H2,1H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)undecan-1-amine?
1-(3-bromo-2-fluorophenyl)undecan-1-amine has a molecular weight of 344.31 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)undecan-1-amine is sourced from PubChem (CID 107952817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).