N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine

C12H14ClF4N — CID 103906173

IUPACN-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NC(C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClF4N/c1-7(6-12(15,16)17)18-8(2)9-3-4-10(13)11(14)5-9/h3-5,7-8,18H,6H2,1-2H3
InChIKeyYSPJSIXCFLEDIO-UHFFFAOYSA-N
MW283.70 g/mol
LogP4.47
Rot. Bonds4

About N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine

N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 103906173) has the molecular formula C12H14ClF4N and a molecular weight of 283.70 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine
PubChem CID103906173
Molecular FormulaC12H14ClF4N
Molecular Weight283.70 g/mol
Exact Mass283.08
IUPAC NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NC(C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClF4N/c1-7(6-12(15,16)17)18-8(2)9-3-4-10(13)11(14)5-9/h3-5,7-8,18H,6H2,1-2H3
InChIKeyYSPJSIXCFLEDIO-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propan-1-ol
CID 114987165
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-methylpentan-2-amine
CID 83069690
N-[1-(4-chloro-3-fluorophenyl)ethyl]propan-2-amine
CID 59146352
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 83057829
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,4,6-trifluoroaniline
CID 83069311
3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol
CID 115879364
3-[1-(4-chloro-3-fluorophenyl)ethylamino]pentan-1-ol
CID 115879368
(1R)-N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(3-chlorophenyl)ethanamine
CID 83069629
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
(1R)-1-(4-chloro-3-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171209449
1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 82994637
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,6-difluoroaniline
CID 83069531

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine (CID 103906173) is N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine is CC(CC(F)(F)F)NC(C)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is YSPJSIXCFLEDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4N/c1-7(6-12(15,16)17)18-8(2)9-3-4-10(13)11(14)5-9/h3-5,7-8,18H,6H2,1-2H3.
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine?
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 283.70 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 103906173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).