4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline

C9H10ClF3N2O — CID 66511544

IUPAC4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline
SMILESCOc1cc([C@H](N)C(F)(F)F)c(Cl)cc1N
InChIInChI=1S/C9H10ClF3N2O/c1-16-7-2-4(5(10)3-6(7)14)8(15)9(11,12)13/h2-3,8H,14-15H2,1H3/t8-/m0/s1
InChIKeyLLEVQYRKLWRDNI-QMMMGPOBSA-N
MW254.64 g/mol
LogP2.49
Rot. Bonds2

About 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline

4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline (PubChem CID 66511544) has the molecular formula C9H10ClF3N2O and a molecular weight of 254.64 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline
PubChem CID66511544
Molecular FormulaC9H10ClF3N2O
Molecular Weight254.64 g/mol
Exact Mass254.04
IUPAC Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline
SMILESCOc1cc([C@H](N)C(F)(F)F)c(Cl)cc1N
InChIInChI=1S/C9H10ClF3N2O/c1-16-7-2-4(5(10)3-6(7)14)8(15)9(11,12)13/h2-3,8H,14-15H2,1H3/t8-/m0/s1
InChIKeyLLEVQYRKLWRDNI-QMMMGPOBSA-N
XLogP2.49
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 66511237
1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 43561856
(1R)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 56971852
(1R)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171244636
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline
CID 66512272
6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol
CID 66511609
2-chloro-5-methoxy-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54032840
(1R)-2,2,2-trifluoro-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 28966440
2-methoxy-5-(trifluoromethyl)benzene-1,4-diamine
CID 162535431
(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
CID 66511493
4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-2,5-dichlorophenyl)-2,5-dichloroaniline
CID 118162049
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 103394303

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline?
The IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline (CID 66511544) is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline.
What is the SMILES notation for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline?
The canonical SMILES for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline is COc1cc([C@H](N)C(F)(F)F)c(Cl)cc1N.
What is the InChIKey of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline?
The InChIKey is LLEVQYRKLWRDNI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10ClF3N2O/c1-16-7-2-4(5(10)3-6(7)14)8(15)9(11,12)13/h2-3,8H,14-15H2,1H3/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline?
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline has a molecular weight of 254.64 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline is sourced from PubChem (CID 66511544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).