1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine

C14H19BrF3N — CID 115833310

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine
SMILESCCCCCCC(N)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H19BrF3N/c1-2-3-4-5-6-13(19)10-7-8-12(15)11(9-10)14(16,17)18/h7-9,13H,2-6,19H2,1H3
InChIKeyRRAVNNUNMMOXLG-UHFFFAOYSA-N
MW338.21 g/mol
LogP5.44
Rot. Bonds6

About 1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine

1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine (PubChem CID 115833310) has the molecular formula C14H19BrF3N and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine
PubChem CID115833310
Molecular FormulaC14H19BrF3N
Molecular Weight338.21 g/mol
Exact Mass337.07
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine
SMILESCCCCCCC(N)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H19BrF3N/c1-2-3-4-5-6-13(19)10-7-8-12(15)11(9-10)14(16,17)18/h7-9,13H,2-6,19H2,1H3
InChIKeyRRAVNNUNMMOXLG-UHFFFAOYSA-N
XLogP5.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.21
LogP ≤ 55.44
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-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine
CID 114982015
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine
CID 115833562
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171202599
(1S)-1-(3,4-dibromophenyl)hexan-1-amine
CID 171235073
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine
CID 115848231
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-propan-2-yloxyethanamine
CID 105013086
1-(3-bromo-4-chlorophenyl)octan-1-amine
CID 115566673
1-(3-bromo-4-chlorophenyl)heptan-1-amine
CID 115566954
(1R)-1-[4-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171199061
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylpentan-1-amine
CID 115832612
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
(1S)-1-(4-bromophenyl)hexan-1-amine
CID 28979678

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine (CID 115833310) is 1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine is CCCCCCC(N)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine?
The InChIKey is RRAVNNUNMMOXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3N/c1-2-3-4-5-6-13(19)10-7-8-12(15)11(9-10)14(16,17)18/h7-9,13H,2-6,19H2,1H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine?
1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine has a molecular weight of 338.21 g/mol, XLogP of 5.44, 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-(trifluoromethyl)phenyl]heptan-1-amine is sourced from PubChem (CID 115833310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).