1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine

C11H9BrClF6N — CID 103312283

IUPAC1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESNC(Cc1ccc(Br)cc1Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9BrClF6N/c12-6-2-1-5(7(13)4-6)3-8(20)9(10(14,15)16)11(17,18)19/h1-2,4,8-9H,3,20H2
InChIKeyIPXJQEKRUUIJGO-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.71
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine

1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312283) has the molecular formula C11H9BrClF6N and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
PubChem CID103312283
Molecular FormulaC11H9BrClF6N
Molecular Weight384.55 g/mol
Exact Mass382.95
IUPAC Name1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESNC(Cc1ccc(Br)cc1Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9BrClF6N/c12-6-2-1-5(7(13)4-6)3-8(20)9(10(14,15)16)11(17,18)19/h1-2,4,8-9H,3,20H2
InChIKeyIPXJQEKRUUIJGO-UHFFFAOYSA-N
XLogP4.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1S,2R)-2-(4-bromo-2-chloro-5-fluorophenyl)cyclopropan-1-amine
CID 168280482
cis-(1R,2R)-2-(4-bromo-2-chloro-5-fluorophenyl)cyclopropan-1-amine
CID 168292181
2-(4-Bromo-2-chlorophenyl)-2,2-difluoroethan-1-amine hydrochloride
CID 134690956
(R)-1-(4-Bromo-2-chlorophenyl)ethan-1-amine hydrochloride
CID 155288058
2-[(4-Bromo-2-chloro-6-fluorophenyl)methyl]pyrrolidine
CID 57146204
2-(2-Bromo-4-chlorophenyl)-2-fluoroethan-1-amine
CID 57445061
(R)-N-((S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl)-2-methylpropane-2-sulfinamide
CID 57691004
(S)-N-[(1R)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 59843029
N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 67503243
N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine
CID 69233555
2-(4-Bromo-2-chlorophenyl)-2,2-difluoroethan-1-amine
CID 83236350
N-[[(1R)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine
CID 91608778

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (CID 103312283) is 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is NC(Cc1ccc(Br)cc1Cl)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The InChIKey is IPXJQEKRUUIJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF6N/c12-6-2-1-5(7(13)4-6)3-8(20)9(10(14,15)16)11(17,18)19/h1-2,4,8-9H,3,20H2.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine has a molecular weight of 384.55 g/mol, XLogP of 4.71, 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-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).