N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide

C18H19ClF3NO2 — CID 66713098

IUPACN-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H19ClF3NO2/c1-16(2,3)15(24)23-14-7-6-12(19)10-13(14)17(25,18(20,21)22)9-8-11-4-5-11/h6-7,10-11,25H,4-5H2,1-3H3,(H,23,24)
InChIKeyOEPQYFZNULCLRN-UHFFFAOYSA-N
MW373.80 g/mol
LogP4.49
Rot. Bonds2

About N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide

N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide (PubChem CID 66713098) has the molecular formula C18H19ClF3NO2 and a molecular weight of 373.80 g/mol. Its IUPAC name is N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide
PubChem CID66713098
Molecular FormulaC18H19ClF3NO2
Molecular Weight373.80 g/mol
Exact Mass373.11
IUPAC NameN-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H19ClF3NO2/c1-16(2,3)15(24)23-14-7-6-12(19)10-13(14)17(25,18(20,21)22)9-8-11-4-5-11/h6-7,10-11,25H,4-5H2,1-3H3,(H,23,24)
InChIKeyOEPQYFZNULCLRN-UHFFFAOYSA-N
XLogP4.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide (CID 66713098) is N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is OEPQYFZNULCLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NO2/c1-16(2,3)15(24)23-14-7-6-12(19)10-13(14)17(25,18(20,21)22)9-8-11-4-5-11/h6-7,10-11,25H,4-5H2,1-3H3,(H,23,24).
What are the key properties of N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide?
N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 373.80 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 66713098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).