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

C11H9ClF2O — CID 107476752

IUPAC5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol
SMILESOCCCC#Cc1cc(F)c(F)cc1Cl
InChIInChI=1S/C11H9ClF2O/c12-9-7-11(14)10(13)6-8(9)4-2-1-3-5-15/h6-7,15H,1,3,5H2
InChIKeySUBJPTZSBYUEDJ-UHFFFAOYSA-N
MW230.64 g/mol
LogP2.74
Rot. Bonds2

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

5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol (PubChem CID 107476752) has the molecular formula C11H9ClF2O and a molecular weight of 230.64 g/mol. Its IUPAC name is 5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol.

Molecular Properties

Compound Name5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol
PubChem CID107476752
Molecular FormulaC11H9ClF2O
Molecular Weight230.64 g/mol
Exact Mass230.03
IUPAC Name5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol
SMILESOCCCC#Cc1cc(F)c(F)cc1Cl
InChIInChI=1S/C11H9ClF2O/c12-9-7-11(14)10(13)6-8(9)4-2-1-3-5-15/h6-7,15H,1,3,5H2
InChIKeySUBJPTZSBYUEDJ-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(5-chloro-2-methylphenyl)pent-4-yn-1-ol
CID 22678106
5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol
CID 105349771
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170464129
5-(3-bromo-2-fluorophenyl)pent-4-yn-1-ol
CID 106646257
6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol
CID 46849149
3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol
CID 169485013
4,5-difluoro-2-(3-hydroxyprop-1-ynyl)phenol
CID 169484957
2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol
CID 170467699
2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline
CID 170467805
3-(2,6-dichloro-4-fluorophenyl)prop-2-yn-1-ol
CID 169484873
2-fluoro-5-(5-hydroxypent-1-ynyl)benzaldehyde
CID 122241679
5-(5-amino-2-bromophenyl)pent-4-yn-1-ol
CID 166478135

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol?
The IUPAC name of 5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol (CID 107476752) is 5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol.
What is the SMILES notation for 5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol?
The canonical SMILES for 5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol is OCCCC#Cc1cc(F)c(F)cc1Cl.
What is the InChIKey of 5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol?
The InChIKey is SUBJPTZSBYUEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2O/c12-9-7-11(14)10(13)6-8(9)4-2-1-3-5-15/h6-7,15H,1,3,5H2.
What are the key properties of 5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol?
5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol has a molecular weight of 230.64 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol is sourced from PubChem (CID 107476752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).