4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol

C21H18ClF3O — CID 141164494

IUPAC4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol
SMILESCC(O)C#Cc1ccc(C(F)(F)F)cc1CC1CC1c1ccccc1Cl
InChIInChI=1S/C21H18ClF3O/c1-13(26)6-7-14-8-9-17(21(23,24)25)11-15(14)10-16-12-19(16)18-4-2-3-5-20(18)22/h2-5,8-9,11,13,16,19,26H,10,12H2,1H3
InChIKeyOBXIRHSCXMTGQE-UHFFFAOYSA-N
MW378.82 g/mol
LogP5.44
Rot. Bonds3

About 4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol

4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol (PubChem CID 141164494) has the molecular formula C21H18ClF3O and a molecular weight of 378.82 g/mol. Its IUPAC name is 4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol
PubChem CID141164494
Molecular FormulaC21H18ClF3O
Molecular Weight378.82 g/mol
Exact Mass378.10
IUPAC Name4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol
SMILESCC(O)C#Cc1ccc(C(F)(F)F)cc1CC1CC1c1ccccc1Cl
InChIInChI=1S/C21H18ClF3O/c1-13(26)6-7-14-8-9-17(21(23,24)25)11-15(14)10-16-12-19(16)18-4-2-3-5-20(18)22/h2-5,8-9,11,13,16,19,26H,10,12H2,1H3
InChIKeyOBXIRHSCXMTGQE-UHFFFAOYSA-N
XLogP5.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.82
LogP ≤ 55.44
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 4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol?
The IUPAC name of 4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol (CID 141164494) is 4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol.
What is the SMILES notation for 4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol?
The canonical SMILES for 4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol is CC(O)C#Cc1ccc(C(F)(F)F)cc1CC1CC1c1ccccc1Cl.
What is the InChIKey of 4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol?
The InChIKey is OBXIRHSCXMTGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3O/c1-13(26)6-7-14-8-9-17(21(23,24)25)11-15(14)10-16-12-19(16)18-4-2-3-5-20(18)22/h2-5,8-9,11,13,16,19,26H,10,12H2,1H3.
What are the key properties of 4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol?
4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol has a molecular weight of 378.82 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2-chlorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)phenyl]but-3-yn-2-ol is sourced from PubChem (CID 141164494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).