prop-2-ynyl 2-chloro-4,5-difluorobenzoate

C10H5ClF2O2 — CID 86639398

IUPACprop-2-ynyl 2-chloro-4,5-difluorobenzoate
SMILESC#CCOC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C10H5ClF2O2/c1-2-3-15-10(14)6-4-8(12)9(13)5-7(6)11/h1,4-5H,3H2
InChIKeyNRPBZGWUHZVPIP-UHFFFAOYSA-N
MW230.60 g/mol
LogP2.41
Rot. Bonds2

About prop-2-ynyl 2-chloro-4,5-difluorobenzoate

prop-2-ynyl 2-chloro-4,5-difluorobenzoate (PubChem CID 86639398) has the molecular formula C10H5ClF2O2 and a molecular weight of 230.60 g/mol. Its IUPAC name is prop-2-ynyl 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-chloro-4,5-difluorobenzoate
PubChem CID86639398
Molecular FormulaC10H5ClF2O2
Molecular Weight230.60 g/mol
Exact Mass229.99
IUPAC Nameprop-2-ynyl 2-chloro-4,5-difluorobenzoate
SMILESC#CCOC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C10H5ClF2O2/c1-2-3-15-10(14)6-4-8(12)9(13)5-7(6)11/h1,4-5H,3H2
InChIKeyNRPBZGWUHZVPIP-UHFFFAOYSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.60
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate
CID 88858203
prop-2-ynyl 2-amino-3-chlorobenzoate
CID 131036184
2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate
CID 22149753
prop-2-ynyl 3,4,5-trifluorobenzoate
CID 59301763
prop-2-ynyl 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxo-1,3-diazinan-1-yl]-4-fluorobenzoate
CID 74015619
[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 4650274
1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one
CID 114962072
methyl 2-chloro-5-ethynyl-4-fluorobenzoate
CID 86032898
prop-2-ynyl 2-chlorofuran-3-carboxylate
CID 130727677
(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate
CID 7382573
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-chloro-4,5-difluorobenzoate?
The IUPAC name of prop-2-ynyl 2-chloro-4,5-difluorobenzoate (CID 86639398) is prop-2-ynyl 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for prop-2-ynyl 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for prop-2-ynyl 2-chloro-4,5-difluorobenzoate is C#CCOC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of prop-2-ynyl 2-chloro-4,5-difluorobenzoate?
The InChIKey is NRPBZGWUHZVPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF2O2/c1-2-3-15-10(14)6-4-8(12)9(13)5-7(6)11/h1,4-5H,3H2.
What are the key properties of prop-2-ynyl 2-chloro-4,5-difluorobenzoate?
prop-2-ynyl 2-chloro-4,5-difluorobenzoate has a molecular weight of 230.60 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 86639398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).