hept-6-ynyl 3,4-difluorobenzoate

C14H14F2O2 — CID 75450729

IUPAChept-6-ynyl 3,4-difluorobenzoate
SMILESC#CCCCCCOC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2O2/c1-2-3-4-5-6-9-18-14(17)11-7-8-12(15)13(16)10-11/h1,7-8,10H,3-6,9H2
InChIKeyAURXESHIEWBCLV-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.32
Rot. Bonds6

About hept-6-ynyl 3,4-difluorobenzoate

hept-6-ynyl 3,4-difluorobenzoate (PubChem CID 75450729) has the molecular formula C14H14F2O2 and a molecular weight of 252.26 g/mol. Its IUPAC name is hept-6-ynyl 3,4-difluorobenzoate.

Molecular Properties

Compound Namehept-6-ynyl 3,4-difluorobenzoate
PubChem CID75450729
Molecular FormulaC14H14F2O2
Molecular Weight252.26 g/mol
Exact Mass252.10
IUPAC Namehept-6-ynyl 3,4-difluorobenzoate
SMILESC#CCCCCCOC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2O2/c1-2-3-4-5-6-9-18-14(17)11-7-8-12(15)13(16)10-11/h1,7-8,10H,3-6,9H2
InChIKeyAURXESHIEWBCLV-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hex-5-ynyl 4-chlorobenzoate
CID 154718815
tetradecyl 3,4-difluorobenzoate
CID 91717371
pent-4-ynyl 3-fluorobenzoate
CID 87443058
5-hydroxypentyl 4-amino-3-fluorobenzoate
CID 55103413
3-(propylamino)propyl 3,4-difluorobenzoate
CID 82532695
pent-4-ynyl 2-fluorobenzoate
CID 87443524
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
hex-5-ynyl carbonofluoridate
CID 126746142
4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740368
2-(butylamino)ethyl 3,4-difluorobenzoate
CID 82532364
3-fluoropropyl 4-amino-3-fluorobenzoate
CID 81114032
3-(2-oxo-1-pyridinyl)propyl 3,4-difluorobenzoate
CID 56825937

Frequently Asked Questions

What is the IUPAC name of hept-6-ynyl 3,4-difluorobenzoate?
The IUPAC name of hept-6-ynyl 3,4-difluorobenzoate (CID 75450729) is hept-6-ynyl 3,4-difluorobenzoate.
What is the SMILES notation for hept-6-ynyl 3,4-difluorobenzoate?
The canonical SMILES for hept-6-ynyl 3,4-difluorobenzoate is C#CCCCCCOC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of hept-6-ynyl 3,4-difluorobenzoate?
The InChIKey is AURXESHIEWBCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O2/c1-2-3-4-5-6-9-18-14(17)11-7-8-12(15)13(16)10-11/h1,7-8,10H,3-6,9H2.
What are the key properties of hept-6-ynyl 3,4-difluorobenzoate?
hept-6-ynyl 3,4-difluorobenzoate has a molecular weight of 252.26 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-ynyl 3,4-difluorobenzoate is sourced from PubChem (CID 75450729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).