4-methylpentyl 2,5-difluorobenzoate

C13H16F2O2 — CID 91716954

IUPAC4-methylpentyl 2,5-difluorobenzoate
SMILESCC(C)CCCOC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H16F2O2/c1-9(2)4-3-7-17-13(16)11-8-10(14)5-6-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyNRGBAZSTVYYOMM-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.56
Rot. Bonds5

About 4-methylpentyl 2,5-difluorobenzoate

4-methylpentyl 2,5-difluorobenzoate (PubChem CID 91716954) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 4-methylpentyl 2,5-difluorobenzoate.

Molecular Properties

Compound Name4-methylpentyl 2,5-difluorobenzoate
PubChem CID91716954
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name4-methylpentyl 2,5-difluorobenzoate
SMILESCC(C)CCCOC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H16F2O2/c1-9(2)4-3-7-17-13(16)11-8-10(14)5-6-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyNRGBAZSTVYYOMM-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
heptadecyl 2,5-difluorobenzoate
CID 91723296
propyl 2,5-difluorobenzoate
CID 43416946
4-methylpentyl 4-fluorobenzoate
CID 579315
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65373345
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
2,2-dimethylpropyl 2,5-difluorobenzoate
CID 91716897
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2,5-difluorobenzoate?
The IUPAC name of 4-methylpentyl 2,5-difluorobenzoate (CID 91716954) is 4-methylpentyl 2,5-difluorobenzoate.
What is the SMILES notation for 4-methylpentyl 2,5-difluorobenzoate?
The canonical SMILES for 4-methylpentyl 2,5-difluorobenzoate is CC(C)CCCOC(=O)c1cc(F)ccc1F.
What is the InChIKey of 4-methylpentyl 2,5-difluorobenzoate?
The InChIKey is NRGBAZSTVYYOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-9(2)4-3-7-17-13(16)11-8-10(14)5-6-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 4-methylpentyl 2,5-difluorobenzoate?
4-methylpentyl 2,5-difluorobenzoate has a molecular weight of 242.26 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2,5-difluorobenzoate is sourced from PubChem (CID 91716954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).