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

C12H11BrClF6N — CID 103312284

IUPAC1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine
SMILESCNC(Cc1ccc(Br)cc1Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11BrClF6N/c1-21-9(10(11(15,16)17)12(18,19)20)4-6-2-3-7(13)5-8(6)14/h2-3,5,9-10,21H,4H2,1H3
InChIKeyPSXMAXMBZVTLRH-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.97
Rot. Bonds4

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

1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312284) has the molecular formula C12H11BrClF6N and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine
PubChem CID103312284
Molecular FormulaC12H11BrClF6N
Molecular Weight398.57 g/mol
Exact Mass396.97
IUPAC Name1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine
SMILESCNC(Cc1ccc(Br)cc1Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11BrClF6N/c1-21-9(10(11(15,16)17)12(18,19)20)4-6-2-3-7(13)5-8(6)14/h2-3,5,9-10,21H,4H2,1H3
InChIKeyPSXMAXMBZVTLRH-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.97
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
((4-Bromo-2-chlorophenyl)methyl)(methyl)amine
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2-(4-Bromo-2-chlorophenyl)-2,2-difluoroethan-1-amine hydrochloride
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[2-(4-Bromo-2-chlorophenyl)ethyl]dimethylamine
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[(4-Bromo-2-chlorophenyl)methyl](methyl)amine hydrochloride
CID 155822696
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CID 57146204
2-(4-Bromo-2-chlorophenyl)-2,2-difluoroethan-1-amine
CID 83236350
N-(2-(4-bromo-2-chlorophenyl)propyl)-2,2,2-trifluoroacetamide
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C9H9BrClF2N
CID 91926577
N-[1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropan-2-amine
CID 117616040

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine (CID 103312284) is 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine is CNC(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-N-methyl-3-(trifluoromethyl)butan-2-amine?
The InChIKey is PSXMAXMBZVTLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClF6N/c1-21-9(10(11(15,16)17)12(18,19)20)4-6-2-3-7(13)5-8(6)14/h2-3,5,9-10,21H,4H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine?
1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine has a molecular weight of 398.57 g/mol, XLogP of 4.97, 4 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-N-methyl-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).