3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol

C9H5ClF2O — CID 169484877

IUPAC3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol
SMILESOCC#Cc1ccc(F)c(Cl)c1F
InChIInChI=1S/C9H5ClF2O/c10-8-7(11)4-3-6(9(8)12)2-1-5-13/h3-4,13H,5H2
InChIKeyMRPMOLNROXXYBY-UHFFFAOYSA-N
MW202.59 g/mol
LogP1.96
Rot. Bonds

About 3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol

3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol (PubChem CID 169484877) has the molecular formula C9H5ClF2O and a molecular weight of 202.59 g/mol. Its IUPAC name is 3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol
PubChem CID169484877
Molecular FormulaC9H5ClF2O
Molecular Weight202.59 g/mol
Exact Mass202.00
IUPAC Name3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol
SMILESOCC#Cc1ccc(F)c(Cl)c1F
InChIInChI=1S/C9H5ClF2O/c10-8-7(11)4-3-6(9(8)12)2-1-5-13/h3-4,13H,5H2
InChIKeyMRPMOLNROXXYBY-UHFFFAOYSA-N
XLogP1.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.59
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol
CID 169484914
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 169485374
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
4,5-difluoro-2-(3-hydroxyprop-1-ynyl)phenol
CID 169484957
3-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol
CID 169485056
3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485195
3-(2-chloro-6-methyl-3-pyridinyl)prop-2-yn-1-ol
CID 169484803
3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol
CID 169484873
2-chloro-6-(3-hydroxyprop-1-ynyl)phenol
CID 89093985
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)but-3-ynyl]carbamate
CID 170460546
4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol
CID 134582384
3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 82914917

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol (CID 169484877) is 3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol is OCC#Cc1ccc(F)c(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol?
The InChIKey is MRPMOLNROXXYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2O/c10-8-7(11)4-3-6(9(8)12)2-1-5-13/h3-4,13H,5H2.
What are the key properties of 3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol?
3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol has a molecular weight of 202.59 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 169484877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).