1-(5-bromo-2-fluorophenyl)octan-1-amine

C14H21BrFN — CID 114894454

IUPAC1-(5-bromo-2-fluorophenyl)octan-1-amine
SMILESCCCCCCCC(N)c1cc(Br)ccc1F
InChIInChI=1S/C14H21BrFN/c1-2-3-4-5-6-7-14(17)12-10-11(15)8-9-13(12)16/h8-10,14H,2-7,17H2,1H3
InChIKeyCRKSFEVVDWGYBD-UHFFFAOYSA-N
MW302.23 g/mol
LogP4.95
Rot. Bonds7

About 1-(5-bromo-2-fluorophenyl)octan-1-amine

1-(5-bromo-2-fluorophenyl)octan-1-amine (PubChem CID 114894454) has the molecular formula C14H21BrFN and a molecular weight of 302.23 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)octan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)octan-1-amine
PubChem CID114894454
Molecular FormulaC14H21BrFN
Molecular Weight302.23 g/mol
Exact Mass301.08
IUPAC Name1-(5-bromo-2-fluorophenyl)octan-1-amine
SMILESCCCCCCCC(N)c1cc(Br)ccc1F
InChIInChI=1S/C14H21BrFN/c1-2-3-4-5-6-7-14(17)12-10-11(15)8-9-13(12)16/h8-10,14H,2-7,17H2,1H3
InChIKeyCRKSFEVVDWGYBD-UHFFFAOYSA-N
XLogP4.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 54.95
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

(1R)-1-(5-chloro-2-fluorophenyl)hexan-1-amine
CID 171202085
1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine
CID 116933922
1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine
CID 114894612
(1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride
CID 171203851
(1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride
CID 171235820
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
CID 171220171
1-(2,5-difluoro-4-methylphenyl)heptan-1-amine
CID 114752602
1-(2,4-difluoro-5-methylphenyl)decan-1-amine
CID 79723933
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
(1S)-1-(2-fluoro-5-methoxyphenyl)hexan-1-amine
CID 171229236
1-(2-bromo-3-fluorophenyl)nonan-1-amine
CID 115835760
(1S)-1-(5-bromo-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171200599

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)octan-1-amine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)octan-1-amine (CID 114894454) is 1-(5-bromo-2-fluorophenyl)octan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)octan-1-amine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)octan-1-amine is CCCCCCCC(N)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)octan-1-amine?
The InChIKey is CRKSFEVVDWGYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN/c1-2-3-4-5-6-7-14(17)12-10-11(15)8-9-13(12)16/h8-10,14H,2-7,17H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)octan-1-amine?
1-(5-bromo-2-fluorophenyl)octan-1-amine has a molecular weight of 302.23 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)octan-1-amine is sourced from PubChem (CID 114894454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).