3,3-dimethylbutyl 2-fluoro-3-methylbenzoate

C14H19FO2 — CID 81478597

IUPAC3,3-dimethylbutyl 2-fluoro-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCC(C)(C)C)c1F
InChIInChI=1S/C14H19FO2/c1-10-6-5-7-11(12(10)15)13(16)17-9-8-14(2,3)4/h5-7H,8-9H2,1-4H3
InChIKeyRMWPRZAPNODDCT-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.73
Rot. Bonds3

About 3,3-dimethylbutyl 2-fluoro-3-methylbenzoate

3,3-dimethylbutyl 2-fluoro-3-methylbenzoate (PubChem CID 81478597) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 3,3-dimethylbutyl 2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 2-fluoro-3-methylbenzoate
PubChem CID81478597
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name3,3-dimethylbutyl 2-fluoro-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCC(C)(C)C)c1F
InChIInChI=1S/C14H19FO2/c1-10-6-5-7-11(12(10)15)13(16)17-9-8-14(2,3)4/h5-7H,8-9H2,1-4H3
InChIKeyRMWPRZAPNODDCT-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methoxyethoxy)propyl 2-fluoro-3-methylbenzoate
CID 103407273
2-thiophen-2-ylethyl 2-fluoro-3-methylbenzoate
CID 80712277
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
CID 102978979
bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate
CID 131983572
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
ethyl 2,3-difluorobenzoate
CID 2761174
bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate
CID 71346717
(4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate
CID 135339120
ethyl 3-amino-2-fluorobenzoate
CID 46311258
propyl 2-methylbenzoate
CID 23432654
2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 115682836
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 2-fluoro-3-methylbenzoate?
The IUPAC name of 3,3-dimethylbutyl 2-fluoro-3-methylbenzoate (CID 81478597) is 3,3-dimethylbutyl 2-fluoro-3-methylbenzoate.
What is the SMILES notation for 3,3-dimethylbutyl 2-fluoro-3-methylbenzoate?
The canonical SMILES for 3,3-dimethylbutyl 2-fluoro-3-methylbenzoate is Cc1cccc(C(=O)OCCC(C)(C)C)c1F.
What is the InChIKey of 3,3-dimethylbutyl 2-fluoro-3-methylbenzoate?
The InChIKey is RMWPRZAPNODDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2/c1-10-6-5-7-11(12(10)15)13(16)17-9-8-14(2,3)4/h5-7H,8-9H2,1-4H3.
What are the key properties of 3,3-dimethylbutyl 2-fluoro-3-methylbenzoate?
3,3-dimethylbutyl 2-fluoro-3-methylbenzoate has a molecular weight of 238.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 2-fluoro-3-methylbenzoate is sourced from PubChem (CID 81478597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).