3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol

C10H8F2O — CID 169484888

IUPAC3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(C(F)F)cc1
InChIInChI=1S/C10H8F2O/c11-10(12)9-5-3-8(4-6-9)2-1-7-13/h3-6,10,13H,7H2
InChIKeyMRHGJNLQJVGRMR-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.97
Rot. Bonds1

About 3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol

3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol (PubChem CID 169484888) has the molecular formula C10H8F2O and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol
PubChem CID169484888
Molecular FormulaC10H8F2O
Molecular Weight182.17 g/mol
Exact Mass182.05
IUPAC Name3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(C(F)F)cc1
InChIInChI=1S/C10H8F2O/c11-10(12)9-5-3-8(4-6-9)2-1-7-13/h3-6,10,13H,7H2
InChIKeyMRHGJNLQJVGRMR-UHFFFAOYSA-N
XLogP1.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.97
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-(difluoromethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol (CID 169484888) is 3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(C(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is MRHGJNLQJVGRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O/c11-10(12)9-5-3-8(4-6-9)2-1-7-13/h3-6,10,13H,7H2.
What are the key properties of 3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol?
3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 182.17 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 169484888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).