1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine

C12H11ClF7N — CID 103312204

IUPAC1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
SMILESCCNC(c1ccc(Cl)cc1F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11ClF7N/c1-2-21-9(7-4-3-6(13)5-8(7)14)10(11(15,16)17)12(18,19)20/h3-5,9-10,21H,2H2,1H3
InChIKeyYFWVFTBXNPNIKQ-UHFFFAOYSA-N
MW337.67 g/mol
LogP4.87
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine

1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine (PubChem CID 103312204) has the molecular formula C12H11ClF7N and a molecular weight of 337.67 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
PubChem CID103312204
Molecular FormulaC12H11ClF7N
Molecular Weight337.67 g/mol
Exact Mass337.05
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
SMILESCCNC(c1ccc(Cl)cc1F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11ClF7N/c1-2-21-9(7-4-3-6(13)5-8(7)14)10(11(15,16)17)12(18,19)20/h3-5,9-10,21H,2H2,1H3
InChIKeyYFWVFTBXNPNIKQ-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.67
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chloro-2-fluorophenyl)-2-ethoxy-N-ethylpentan-1-amine
CID 116717986
1-(4-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
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1-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine
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N-[1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]propan-1-amine
CID 103759856
N-[(4-chloro-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
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1,2-bis(4-chloro-2-fluorophenyl)-N-ethylethanamine
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1-(4-chloro-2-fluorophenyl)-2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 103048649
1-butan-2-yl-4-chloro-2-fluorobenzene
CID 54159004
N-[(4-chloro-2-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105022703
1-(4-chloro-2-fluorophenyl)-3-cyclopentyl-N-ethylpropan-1-amine
CID 105022589
1-(4-chloro-2-fluorophenyl)-2,2-difluoro-N-methylethanamine
CID 103759854
N-[(4-chloro-2-fluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 43487968

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine (CID 103312204) is 1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine is CCNC(c1ccc(Cl)cc1F)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine?
The InChIKey is YFWVFTBXNPNIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF7N/c1-2-21-9(7-4-3-6(13)5-8(7)14)10(11(15,16)17)12(18,19)20/h3-5,9-10,21H,2H2,1H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine?
1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine has a molecular weight of 337.67 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine is sourced from PubChem (CID 103312204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).