1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol

C9H6ClFO — CID 115811194

IUPAC1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol
SMILESC#CC(O)c1cccc(F)c1Cl
InChIInChI=1S/C9H6ClFO/c1-2-8(12)6-4-3-5-7(11)9(6)10/h1,3-5,8,12H
InChIKeyXEMFFWAPBSSCTN-UHFFFAOYSA-N
MW184.60 g/mol
LogP2.15
Rot. Bonds1

About 1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol

1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol (PubChem CID 115811194) has the molecular formula C9H6ClFO and a molecular weight of 184.60 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol
PubChem CID115811194
Molecular FormulaC9H6ClFO
Molecular Weight184.60 g/mol
Exact Mass184.01
IUPAC Name1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol
SMILESC#CC(O)c1cccc(F)c1Cl
InChIInChI=1S/C9H6ClFO/c1-2-8(12)6-4-3-5-7(11)9(6)10/h1,3-5,8,12H
InChIKeyXEMFFWAPBSSCTN-UHFFFAOYSA-N
XLogP2.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.60
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2,6-difluorophenyl)prop-2-yn-1-ol
CID 130563244
3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823546
1-(2,3,4-trifluorophenyl)prop-2-yn-1-ol
CID 115811100
1-(2-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 83700875
(2-chloro-3-fluorophenyl)-(2-chlorophenyl)methanamine
CID 115801340
(2-chloro-3-fluorophenyl)-(2,4,5-trimethylphenyl)methanol
CID 115807096
2-amino-1-(2-chloro-3-fluorophenyl)butan-1-ol
CID 130804035
(2-chloro-3-fluorophenyl)-(2,3-difluoro-4-methylphenyl)methanol
CID 107516247
1-(2-chloro-3-fluorophenyl)hexan-1-ol
CID 115784419
(2-chloro-3-fluorophenyl)-(4-fluoro-2,6-dimethylphenyl)methanol
CID 106879528
(2-chloro-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methanol
CID 81461521
(2-chloro-3-fluorophenyl)-(2,6-dimethoxyphenyl)methanol
CID 115838575

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol (CID 115811194) is 1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol is C#CC(O)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol?
The InChIKey is XEMFFWAPBSSCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO/c1-2-8(12)6-4-3-5-7(11)9(6)10/h1,3-5,8,12H.
What are the key properties of 1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol?
1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol has a molecular weight of 184.60 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 115811194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).