1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol

C11H9ClF2O — CID 115780031

IUPAC1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol
SMILESCC#CCC(O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C11H9ClF2O/c1-2-3-4-11(15)7-5-10(14)8(12)6-9(7)13/h5-6,11,15H,4H2,1H3
InChIKeyUXBKCAMARHTKJI-UHFFFAOYSA-N
MW230.64 g/mol
LogP3.07
Rot. Bonds2

About 1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol

1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol (PubChem CID 115780031) has the molecular formula C11H9ClF2O and a molecular weight of 230.64 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol
PubChem CID115780031
Molecular FormulaC11H9ClF2O
Molecular Weight230.64 g/mol
Exact Mass230.03
IUPAC Name1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol
SMILESCC#CCC(O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C11H9ClF2O/c1-2-3-4-11(15)7-5-10(14)8(12)6-9(7)13/h5-6,11,15H,4H2,1H3
InChIKeyUXBKCAMARHTKJI-UHFFFAOYSA-N
XLogP3.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.64
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluorophenyl)pent-3-yn-1-ol
CID 63673084
1-(4-chloro-2,5-difluorophenyl)butan-1-ol
CID 115780952
1-(4-chloro-2,5-difluorophenyl)-2-methoxyethanol
CID 115819128
1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol
CID 115829819
1-(4-chloro-2,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 115808880
1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine
CID 105037120
1-(4-chloro-2,5-difluorophenyl)-2-(2,6-dimethylphenyl)ethanol
CID 115828495
1-(4-chloro-2,5-difluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105377673
1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037119
1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 115780481
1-(4-chloro-2,5-difluorophenyl)-4-phenylbutan-1-ol
CID 115791241
1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol
CID 114190163

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol (CID 115780031) is 1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol is CC#CCC(O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol?
The InChIKey is UXBKCAMARHTKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2O/c1-2-3-4-11(15)7-5-10(14)8(12)6-9(7)13/h5-6,11,15H,4H2,1H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol?
1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol has a molecular weight of 230.64 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol is sourced from PubChem (CID 115780031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).