1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine

C12H14BrClF3N — CID 107946061

IUPAC1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H14BrClF3N/c1-2-18-11(3-4-12(15,16)17)8-5-9(13)7-10(14)6-8/h5-7,11,18H,2-4H2,1H3
InChIKeyJREABGOELSVXAK-UHFFFAOYSA-N
MW344.60 g/mol
LogP5.10
Rot. Bonds5

About 1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine

1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine (PubChem CID 107946061) has the molecular formula C12H14BrClF3N and a molecular weight of 344.60 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
PubChem CID107946061
Molecular FormulaC12H14BrClF3N
Molecular Weight344.60 g/mol
Exact Mass343.00
IUPAC Name1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H14BrClF3N/c1-2-18-11(3-4-12(15,16)17)8-5-9(13)7-10(14)6-8/h5-7,11,18H,2-4H2,1H3
InChIKeyJREABGOELSVXAK-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-Bromo-5-chlorophenyl)-2-methylpropan-1-amine
CID 83737665
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(1R)-1-(3-bromo-5-chlorophenyl)ethan-1-amine hydrochloride
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(1S)-1-(3-bromo-5-chlorophenyl)ethan-1-amine hydrochloride
CID 177797520
1-(3-bromophenyl)-N-ethyl-2,2,2-trifluoroethanamine
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N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride
CID 66872333
N-[1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropan-2-amine
CID 117616040
(1S)-1-(3-bromophenyl)-N-ethyl-2,2,2-trifluoroethanamine
CID 171401170
N-[1-(3-chloro-2-fluorophenyl)ethyl]-3,3-difluoroprop-2-en-1-amine
CID 172563136
1-[3-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine
CID 176074615
2-(3-Bromo-5-chloro-2-fluorophenyl)-3-fluoroazetidine-1-sulfonamide
CID 176092925
2-(3-Bromo-5-chloro-2-fluorophenyl)-3-fluoropyrrolidine-1-sulfonamide
CID 176093131

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine (CID 107946061) is 1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine is CCNC(CCC(F)(F)F)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is JREABGOELSVXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClF3N/c1-2-18-11(3-4-12(15,16)17)8-5-9(13)7-10(14)6-8/h5-7,11,18H,2-4H2,1H3.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 344.60 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 107946061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).