4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline

C14H19ClF3NO2 — CID 81094870

IUPAC4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline
SMILESCCOC(CCNc1ccc(Cl)cc1C(F)(F)F)OCC
InChIInChI=1S/C14H19ClF3NO2/c1-3-20-13(21-4-2)7-8-19-12-6-5-10(15)9-11(12)14(16,17)18/h5-6,9,13,19H,3-4,7-8H2,1-2H3
InChIKeyMQLXTXDRJPIIFA-UHFFFAOYSA-N
MW325.76 g/mol
LogP4.56
Rot. Bonds8

About 4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline

4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline (PubChem CID 81094870) has the molecular formula C14H19ClF3NO2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline
PubChem CID81094870
Molecular FormulaC14H19ClF3NO2
Molecular Weight325.76 g/mol
Exact Mass325.11
IUPAC Name4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline
SMILESCCOC(CCNc1ccc(Cl)cc1C(F)(F)F)OCC
InChIInChI=1S/C14H19ClF3NO2/c1-3-20-13(21-4-2)7-8-19-12-6-5-10(15)9-11(12)14(16,17)18/h5-6,9,13,19H,3-4,7-8H2,1-2H3
InChIKeyMQLXTXDRJPIIFA-UHFFFAOYSA-N
XLogP4.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(3,3-diethoxypropyl)aniline
CID 81093702
4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline
CID 63686793
3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline
CID 116699508
4-bromo-N-(3,3-diethoxypropyl)-2-fluoroaniline
CID 81093558
4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline
CID 43105999
4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile
CID 65247297
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855
4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline
CID 62140302
N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline
CID 81095045
2,4-dichloro-N-(2,2-diethoxyethyl)aniline
CID 81093226
4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline
CID 81093406
4-chloro-N-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 63419212

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline (CID 81094870) is 4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline is CCOC(CCNc1ccc(Cl)cc1C(F)(F)F)OCC.
What is the InChIKey of 4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline?
The InChIKey is MQLXTXDRJPIIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3NO2/c1-3-20-13(21-4-2)7-8-19-12-6-5-10(15)9-11(12)14(16,17)18/h5-6,9,13,19H,3-4,7-8H2,1-2H3.
What are the key properties of 4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline?
4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline has a molecular weight of 325.76 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 81094870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).