1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine

C9H9ClF3NO — CID 43561856

IUPAC1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine
SMILESCOc1ccc(C(N)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H9ClF3NO/c1-15-5-2-3-6(7(10)4-5)8(14)9(11,12)13/h2-4,8H,14H2,1H3
InChIKeyCTOUHKGPBZISJU-UHFFFAOYSA-N
MW239.62 g/mol
LogP2.91
Rot. Bonds2

About 1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine

1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine (PubChem CID 43561856) has the molecular formula C9H9ClF3NO and a molecular weight of 239.62 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine
PubChem CID43561856
Molecular FormulaC9H9ClF3NO
Molecular Weight239.62 g/mol
Exact Mass239.03
IUPAC Name1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine
SMILESCOc1ccc(C(N)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H9ClF3NO/c1-15-5-2-3-6(7(10)4-5)8(14)9(11,12)13/h2-4,8H,14H2,1H3
InChIKeyCTOUHKGPBZISJU-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 43561288
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol
CID 66511004
1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanol
CID 61081677
chloro-(2-chloro-4-methoxyphenyl)methanamine
CID 116947787
(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
CID 66511493
(1R)-2,2,2-trifluoro-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 171242886
1-(2-chloro-4-methoxyphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
CID 103309625
1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207413
4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol
CID 77128281
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3-chloro-N,N-dimethylaniline
CID 131256078
(2S)-2-amino-2-(2-chloro-4-methoxyphenyl)ethanol
CID 66514098

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine?
The IUPAC name of 1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine (CID 43561856) is 1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for 1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for 1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine is COc1ccc(C(N)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine?
The InChIKey is CTOUHKGPBZISJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO/c1-15-5-2-3-6(7(10)4-5)8(14)9(11,12)13/h2-4,8H,14H2,1H3.
What are the key properties of 1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine?
1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine has a molecular weight of 239.62 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 43561856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).