3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide

C15H18ClF3N2O2 — CID 109015962

IUPAC3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCNc1ccc(Cl)c(C(F)(F)F)c1)NCC1CCCO1
InChIInChI=1S/C15H18ClF3N2O2/c16-13-4-3-10(8-12(13)15(17,18)19)20-6-5-14(22)21-9-11-2-1-7-23-11/h3-4,8,11,20H,1-2,5-7,9H2,(H,21,22)
InChIKeyZVKWQYGSYKSSTL-UHFFFAOYSA-N
MW350.77 g/mol
LogP3.46
Rot. Bonds6

About 3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide

3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 109015962) has the molecular formula C15H18ClF3N2O2 and a molecular weight of 350.77 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID109015962
Molecular FormulaC15H18ClF3N2O2
Molecular Weight350.77 g/mol
Exact Mass350.10
IUPAC Name3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCNc1ccc(Cl)c(C(F)(F)F)c1)NCC1CCCO1
InChIInChI=1S/C15H18ClF3N2O2/c16-13-4-3-10(8-12(13)15(17,18)19)20-6-5-14(22)21-9-11-2-1-7-23-11/h3-4,8,11,20H,1-2,5-7,9H2,(H,21,22)
InChIKeyZVKWQYGSYKSSTL-UHFFFAOYSA-N
XLogP3.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 43082564
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015955
3-(2,5-dichloroanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015968
3-(4-cyanoanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015978
3-(4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015917
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(2-methylpropyl)propanamide
CID 109012712
3-[4-chloro-3-(trifluoromethyl)anilino]-N-propan-2-ylpropanamide
CID 62623936
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)pyridine-4-carboxamide
CID 109167633
3-(3-chloro-2-methylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015906
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide
CID 109031971
N-benzyl-3-[4-chloro-3-(trifluoromethyl)anilino]propanamide
CID 109018886
3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 113117423

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide (CID 109015962) is 3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide is O=C(CCNc1ccc(Cl)c(C(F)(F)F)c1)NCC1CCCO1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is ZVKWQYGSYKSSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2O2/c16-13-4-3-10(8-12(13)15(17,18)19)20-6-5-14(22)21-9-11-2-1-7-23-11/h3-4,8,11,20H,1-2,5-7,9H2,(H,21,22).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide?
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 350.77 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 109015962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).