3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol

C9H5Cl2FO — CID 169484873

IUPAC3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol
SMILESOCC#Cc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C9H5Cl2FO/c10-8-4-6(12)5-9(11)7(8)2-1-3-13/h4-5,13H,3H2
InChIKeyCAQKTMJOVUJWHI-UHFFFAOYSA-N
MW219.04 g/mol
LogP2.48
Rot. Bonds

About 3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol

3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol (PubChem CID 169484873) has the molecular formula C9H5Cl2FO and a molecular weight of 219.04 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol
PubChem CID169484873
Molecular FormulaC9H5Cl2FO
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Name3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol
SMILESOCC#Cc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C9H5Cl2FO/c10-8-4-6(12)5-9(11)7(8)2-1-3-13/h4-5,13H,3H2
InChIKeyCAQKTMJOVUJWHI-UHFFFAOYSA-N
XLogP2.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 52.48
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

3,5-difluoro-4-(3-hydroxyprop-1-ynyl)phenol
CID 163323399
4,5-difluoro-2-(3-hydroxyprop-1-ynyl)phenol
CID 169484957
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 59407755
3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol
CID 169484877
2-chloro-6-(3-hydroxyprop-1-ynyl)phenol
CID 89093985
3-(4-fluorophenyl)prop-2-yn-1-ol
CID 2782698
2,3-dichloro-5-fluorobenzenethiol
CID 91874134
4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile
CID 169485014
3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 169484936
3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol
CID 169485013
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 169485374
5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol
CID 107476752

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol (CID 169484873) is 3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol is OCC#Cc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol?
The InChIKey is CAQKTMJOVUJWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2FO/c10-8-4-6(12)5-9(11)7(8)2-1-3-13/h4-5,13H,3H2.
What are the key properties of 3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol?
3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol has a molecular weight of 219.04 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 169484873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).