3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline

C13H17ClF3NO2 — CID 103179547

IUPAC3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline
SMILESCOCCCOCCNc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3NO2/c1-19-4-2-5-20-6-3-18-12-8-10(13(15,16)17)7-11(14)9-12/h7-9,18H,2-6H2,1H3
InChIKeyYUKXXUNEGXFYIH-UHFFFAOYSA-N
MW311.73 g/mol
LogP3.82
Rot. Bonds8

About 3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline

3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline (PubChem CID 103179547) has the molecular formula C13H17ClF3NO2 and a molecular weight of 311.73 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline
PubChem CID103179547
Molecular FormulaC13H17ClF3NO2
Molecular Weight311.73 g/mol
Exact Mass311.09
IUPAC Name3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline
SMILESCOCCCOCCNc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3NO2/c1-19-4-2-5-20-6-3-18-12-8-10(13(15,16)17)7-11(14)9-12/h7-9,18H,2-6H2,1H3
InChIKeyYUKXXUNEGXFYIH-UHFFFAOYSA-N
XLogP3.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxypropoxy)ethyl]-3-(trifluoromethyl)aniline
CID 103178330
3-chloro-N-nonyl-5-(trifluoromethyl)aniline
CID 116699553
2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
CID 116699571
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103178421
4-[3-chloro-5-(trifluoromethyl)anilino]butan-2-ol
CID 116699478
2,6-dichloro-4-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103179366
4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile
CID 116699505
3-chloro-N-[(4-methylcyclohexyl)methyl]-5-(trifluoromethyl)aniline
CID 116699074
3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline
CID 116699508
N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline
CID 116699368
3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline
CID 106452141

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline (CID 103179547) is 3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline is COCCCOCCNc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline?
The InChIKey is YUKXXUNEGXFYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO2/c1-19-4-2-5-20-6-3-18-12-8-10(13(15,16)17)7-11(14)9-12/h7-9,18H,2-6H2,1H3.
What are the key properties of 3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline?
3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline has a molecular weight of 311.73 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 103179547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).