3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

C15H15ClF3NO — CID 90764613

IUPAC3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
SMILESCC#Cc1c(CC(C)(C)C(N)=O)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C15H15ClF3NO/c1-4-5-10-9(8-14(2,3)13(20)21)6-7-11(16)12(10)15(17,18)19/h6-7H,8H2,1-3H3,(H2,20,21)
InChIKeyGGJMPXKHLMPEHU-UHFFFAOYSA-N
MW317.74 g/mol
LogP3.78
Rot. Bonds3

About 3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (PubChem CID 90764613) has the molecular formula C15H15ClF3NO and a molecular weight of 317.74 g/mol. Its IUPAC name is 3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
PubChem CID90764613
Molecular FormulaC15H15ClF3NO
Molecular Weight317.74 g/mol
Exact Mass317.08
IUPAC Name3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
SMILESCC#Cc1c(CC(C)(C)C(N)=O)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C15H15ClF3NO/c1-4-5-10-9(8-14(2,3)13(20)21)6-7-11(16)12(10)15(17,18)19/h6-7H,8H2,1-3H3,(H2,20,21)
InChIKeyGGJMPXKHLMPEHU-UHFFFAOYSA-N
XLogP3.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (CID 90764613) is 3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is CC#Cc1c(CC(C)(C)C(N)=O)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of 3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is GGJMPXKHLMPEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO/c1-4-5-10-9(8-14(2,3)13(20)21)6-7-11(16)12(10)15(17,18)19/h6-7H,8H2,1-3H3,(H2,20,21).
What are the key properties of 3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 317.74 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-prop-1-ynyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 90764613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).