3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride

C9H10Cl2F3NO — CID 142726739

IUPAC3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride
SMILESCCNc1ccc(OC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C9H9ClF3NO.ClH/c1-2-14-6-3-4-8(7(10)5-6)15-9(11,12)13;/h3-5,14H,2H2,1H3;1H
InChIKeyYLWMTMGRKPVQDW-UHFFFAOYSA-N
MW276.09 g/mol
LogP4.09
Rot. Bonds3

About 3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride

3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride (PubChem CID 142726739) has the molecular formula C9H10Cl2F3NO and a molecular weight of 276.09 g/mol. Its IUPAC name is 3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride
PubChem CID142726739
Molecular FormulaC9H10Cl2F3NO
Molecular Weight276.09 g/mol
Exact Mass275.01
IUPAC Name3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride
SMILESCCNc1ccc(OC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C9H9ClF3NO.ClH/c1-2-14-6-3-4-8(7(10)5-6)15-9(11,12)13;/h3-5,14H,2H2,1H3;1H
InChIKeyYLWMTMGRKPVQDW-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid
CID 171849059
N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092
N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 115205584
2-chloro-4-N-ethylbenzene-1,4-diamine
CID 68788899
1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid
CID 171849054
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171263517
3-bromo-4-chloro-N-ethylaniline;hydrochloride
CID 68626677
3-chloro-N-heptyl-4-methoxyaniline
CID 43129175
4-chloro-N-ethyl-3-propoxyaniline
CID 143061736
2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
CID 146002660
N-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methylquinolin-2-amine
CID 90292040
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171208200

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride?
The IUPAC name of 3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride (CID 142726739) is 3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride.
What is the SMILES notation for 3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride?
The canonical SMILES for 3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride is CCNc1ccc(OC(F)(F)F)c(Cl)c1.Cl.
What is the InChIKey of 3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride?
The InChIKey is YLWMTMGRKPVQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO.ClH/c1-2-14-6-3-4-8(7(10)5-6)15-9(11,12)13;/h3-5,14H,2H2,1H3;1H.
What are the key properties of 3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride?
3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride has a molecular weight of 276.09 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride is sourced from PubChem (CID 142726739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).