3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline

C14H19ClF3NO2 — CID 116699508

IUPAC3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline
SMILESCCOC(CCNc1cc(Cl)cc(C(F)(F)F)c1)OCC
InChIInChI=1S/C14H19ClF3NO2/c1-3-20-13(21-4-2)5-6-19-12-8-10(14(16,17)18)7-11(15)9-12/h7-9,13,19H,3-6H2,1-2H3
InChIKeyOICDASBPQJVGIG-UHFFFAOYSA-N
MW325.76 g/mol
LogP4.56
Rot. Bonds8

About 3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline

3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline (PubChem CID 116699508) has the molecular formula C14H19ClF3NO2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline
PubChem CID116699508
Molecular FormulaC14H19ClF3NO2
Molecular Weight325.76 g/mol
Exact Mass325.11
IUPAC Name3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline
SMILESCCOC(CCNc1cc(Cl)cc(C(F)(F)F)c1)OCC
InChIInChI=1S/C14H19ClF3NO2/c1-3-20-13(21-4-2)5-6-19-12-8-10(14(16,17)18)7-11(15)9-12/h7-9,13,19H,3-6H2,1-2H3
InChIKeyOICDASBPQJVGIG-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

4-[3-chloro-5-(trifluoromethyl)anilino]butan-2-ol
CID 116699478
3-chloro-N-nonyl-5-(trifluoromethyl)aniline
CID 116699553
4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline
CID 81094870
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
CID 116699571
4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile
CID 116699505
3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline
CID 116698994
N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline
CID 116699368
3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline
CID 103179547
3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline
CID 116698988
N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 116700910
3-chloro-N-methyl-5-(trifluoromethyl)aniline;ethane
CID 144857976

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline (CID 116699508) is 3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline is CCOC(CCNc1cc(Cl)cc(C(F)(F)F)c1)OCC.
What is the InChIKey of 3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline?
The InChIKey is OICDASBPQJVGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3NO2/c1-3-20-13(21-4-2)5-6-19-12-8-10(14(16,17)18)7-11(15)9-12/h7-9,13,19H,3-6H2,1-2H3.
What are the key properties of 3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline?
3-chloro-N-(3,3-diethoxypropyl)-5-(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 3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 116699508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).