propyl 2-fluoro-6-methylbenzoate

C11H13FO2 — CID 135122544

IUPACpropyl 2-fluoro-6-methylbenzoate
SMILESCCCOC(=O)c1c(C)cccc1F
InChIInChI=1S/C11H13FO2/c1-3-7-14-11(13)10-8(2)5-4-6-9(10)12/h4-6H,3,7H2,1-2H3
InChIKeyXTMHLMQIGDOASK-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.70
Rot. Bonds3

About propyl 2-fluoro-6-methylbenzoate

propyl 2-fluoro-6-methylbenzoate (PubChem CID 135122544) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is propyl 2-fluoro-6-methylbenzoate.

Molecular Properties

Compound Namepropyl 2-fluoro-6-methylbenzoate
PubChem CID135122544
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Namepropyl 2-fluoro-6-methylbenzoate
SMILESCCCOC(=O)c1c(C)cccc1F
InChIInChI=1S/C11H13FO2/c1-3-7-14-11(13)10-8(2)5-4-6-9(10)12/h4-6H,3,7H2,1-2H3
InChIKeyXTMHLMQIGDOASK-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propyl 2-amino-6-fluorobenzoate
CID 43443196
propyl 2-chloro-6-fluorobenzoate
CID 43389524
propyl 2-fluoro-6-methoxybenzoate
CID 65433073
ethyl 2,6-difluorobenzoate
CID 519631
propyl 2-methyl-6-nitrobenzoate
CID 43416519
ethyl 2,6-dimethylbenzoate
CID 520807
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
propyl 2-methylbenzoate
CID 23432654
2-fluoro-6-methylbenzoic acid
CID 13478132
tridecyl 2,6-difluoro-3-methylbenzoate
CID 91726349
pentadecyl 2,6-difluoro-3-methylbenzoate
CID 91726351
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635

Frequently Asked Questions

What is the IUPAC name of propyl 2-fluoro-6-methylbenzoate?
The IUPAC name of propyl 2-fluoro-6-methylbenzoate (CID 135122544) is propyl 2-fluoro-6-methylbenzoate.
What is the SMILES notation for propyl 2-fluoro-6-methylbenzoate?
The canonical SMILES for propyl 2-fluoro-6-methylbenzoate is CCCOC(=O)c1c(C)cccc1F.
What is the InChIKey of propyl 2-fluoro-6-methylbenzoate?
The InChIKey is XTMHLMQIGDOASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-3-7-14-11(13)10-8(2)5-4-6-9(10)12/h4-6H,3,7H2,1-2H3.
What are the key properties of propyl 2-fluoro-6-methylbenzoate?
propyl 2-fluoro-6-methylbenzoate has a molecular weight of 196.22 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-fluoro-6-methylbenzoate is sourced from PubChem (CID 135122544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).