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

C13H14ClF6N — CID 103311717

IUPAC1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESCCNC(Cc1ccccc1Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14ClF6N/c1-2-21-10(7-8-5-3-4-6-9(8)14)11(12(15,16)17)13(18,19)20/h3-6,10-11,21H,2,7H2,1H3
InChIKeyJLLUCEKUZMJWJU-UHFFFAOYSA-N
MW333.70 g/mol
LogP4.60
Rot. Bonds5

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

1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (PubChem CID 103311717) has the molecular formula C13H14ClF6N and a molecular weight of 333.70 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
PubChem CID103311717
Molecular FormulaC13H14ClF6N
Molecular Weight333.70 g/mol
Exact Mass333.07
IUPAC Name1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESCCNC(Cc1ccccc1Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14ClF6N/c1-2-21-10(7-8-5-3-4-6-9(8)14)11(12(15,16)17)13(18,19)20/h3-6,10-11,21H,2,7H2,1H3
InChIKeyJLLUCEKUZMJWJU-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chlorophenyl)-N-ethylpropan-2-amine
CID 43677539
1-(2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
CID 103312429
3-(2-chlorophenyl)-1,1,1-trifluoro-N-methylpropan-2-amine
CID 66467241
3-(2,3-dichlorophenyl)-N-ethyl-1,1-difluoropropan-2-amine
CID 107311776
1-(2-chlorophenyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214639
N-ethyl-4,4,4-trifluoro-1-(4-fluorophenyl)-3-(trifluoromethyl)butan-2-amine
CID 103311673
3-(2-chlorophenyl)-1-cyclopropyl-1-ethoxy-N-ethylpropan-2-amine
CID 116723625
3-[(2-chlorophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 62914731
N-ethyl-4,4,4-trifluoro-1-pyridin-4-yl-3-(trifluoromethyl)butan-2-amine
CID 103312085
2-(2-chlorophenyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine
CID 63415143
1-(3-chloro-2-fluorophenyl)-N-ethyl-3-propylhexan-2-amine
CID 102867344
1-(5-chloro-2-fluorophenyl)-2-(2-chlorophenyl)-N-ethylethanamine
CID 63527546

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (CID 103311717) is 1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is CCNC(Cc1ccccc1Cl)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The InChIKey is JLLUCEKUZMJWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF6N/c1-2-21-10(7-8-5-3-4-6-9(8)14)11(12(15,16)17)13(18,19)20/h3-6,10-11,21H,2,7H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine has a molecular weight of 333.70 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103311717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).