1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine

C11H10BrF6N — CID 64566197

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
SMILESNC(CCC(F)(F)F)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF6N/c12-6-1-2-7(8(5-6)11(16,17)18)9(19)3-4-10(13,14)15/h1-2,5,9H,3-4,19H2
InChIKeyOOZRMMXMIBKFTE-UHFFFAOYSA-N
MW350.10 g/mol
LogP4.81
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine

1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 64566197) has the molecular formula C11H10BrF6N and a molecular weight of 350.10 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
PubChem CID64566197
Molecular FormulaC11H10BrF6N
Molecular Weight350.10 g/mol
Exact Mass348.99
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
SMILESNC(CCC(F)(F)F)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF6N/c12-6-1-2-7(8(5-6)11(16,17)18)9(19)3-4-10(13,14)15/h1-2,5,9H,3-4,19H2
InChIKeyOOZRMMXMIBKFTE-UHFFFAOYSA-N
XLogP4.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.10
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 114906017
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methylhexan-1-amine
CID 83161775
1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine
CID 63642768
(1S)-4,4,4-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 171228633
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 62690862
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-ethoxyethanamine
CID 79574373
(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171226083
1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 104992641
2-(5-bromo-3-pyridinyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanamine
CID 104801818
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171229824
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171210222

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine (CID 64566197) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine is NC(CCC(F)(F)F)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is OOZRMMXMIBKFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF6N/c12-6-1-2-7(8(5-6)11(16,17)18)9(19)3-4-10(13,14)15/h1-2,5,9H,3-4,19H2.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 350.10 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 64566197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).