4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline

C11H13ClF3NO2 — CID 63686793

IUPAC4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline
SMILESCOC(CNc1ccc(Cl)cc1C(F)(F)F)OC
InChIInChI=1S/C11H13ClF3NO2/c1-17-10(18-2)6-16-9-4-3-7(12)5-8(9)11(13,14)15/h3-5,10,16H,6H2,1-2H3
InChIKeyHJXLMNRJKOIZDO-UHFFFAOYSA-N
MW283.68 g/mol
LogP3.39
Rot. Bonds5

About 4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline

4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline (PubChem CID 63686793) has the molecular formula C11H13ClF3NO2 and a molecular weight of 283.68 g/mol. Its IUPAC name is 4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline
PubChem CID63686793
Molecular FormulaC11H13ClF3NO2
Molecular Weight283.68 g/mol
Exact Mass283.06
IUPAC Name4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline
SMILESCOC(CNc1ccc(Cl)cc1C(F)(F)F)OC
InChIInChI=1S/C11H13ClF3NO2/c1-17-10(18-2)6-16-9-4-3-7(12)5-8(9)11(13,14)15/h3-5,10,16H,6H2,1-2H3
InChIKeyHJXLMNRJKOIZDO-UHFFFAOYSA-N
XLogP3.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline 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

N'-[4-chloro-2-(trifluoromethyl)phenyl]-N-(2,2-dimethoxyethyl)oxamide
CID 108530055
4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline
CID 81094870
4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline
CID 43105999
4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline
CID 62140302
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103029050
4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile
CID 65247297
4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 29045449
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
4-chloro-N-(2-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 102697538
N-(2-methylpropyl)-4-propan-2-yl-2-(trifluoromethyl)aniline
CID 53403796

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline (CID 63686793) is 4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline is COC(CNc1ccc(Cl)cc1C(F)(F)F)OC.
What is the InChIKey of 4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline?
The InChIKey is HJXLMNRJKOIZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO2/c1-17-10(18-2)6-16-9-4-3-7(12)5-8(9)11(13,14)15/h3-5,10,16H,6H2,1-2H3.
What are the key properties of 4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline?
4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline has a molecular weight of 283.68 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 63686793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).