2-[(3-fluoro-4-methylphenyl)methyl]benzoate

C15H12FO2- — CID 6990700

IUPAC2-[(3-fluoro-4-methylphenyl)methyl]benzoate
SMILESCc1ccc(Cc2ccccc2C(=O)[O-])cc1F
InChIInChI=1S/C15H13FO2/c1-10-6-7-11(9-14(10)16)8-12-4-2-3-5-13(12)15(17)18/h2-7,9H,8H2,1H3,(H,17,18)/p-1
InChIKeyNONIPMXEAJZBOX-UHFFFAOYSA-M
MW243.26 g/mol
LogP2.09
Rot. Bonds3

About 2-[(3-fluoro-4-methylphenyl)methyl]benzoate

2-[(3-fluoro-4-methylphenyl)methyl]benzoate (PubChem CID 6990700) has the molecular formula C15H12FO2- and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylphenyl)methyl]benzoate.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylphenyl)methyl]benzoate
PubChem CID6990700
Molecular FormulaC15H12FO2-
Molecular Weight243.26 g/mol
Exact Mass243.08
IUPAC Name2-[(3-fluoro-4-methylphenyl)methyl]benzoate
SMILESCc1ccc(Cc2ccccc2C(=O)[O-])cc1F
InChIInChI=1S/C15H13FO2/c1-10-6-7-11(9-14(10)16)8-12-4-2-3-5-13(12)15(17)18/h2-7,9H,8H2,1H3,(H,17,18)/p-1
InChIKeyNONIPMXEAJZBOX-UHFFFAOYSA-M
XLogP2.09
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methylphenyl)methyl]benzoate
CID 7039635
2-[(4-phenylphenyl)methyl]benzoate
CID 2290992
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride
CID 172909933
N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide
CID 91841001
(3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide
CID 124751964
bis(2-ethylbenzoate);lead(2+)
CID 101297382
(1S,8R)-9-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500258
(3aR,7aR)-2-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137344059
3-(3-fluoro-4-methylphenyl)-2-oxo-N-(2-phenylethyl)propanamide
CID 58065193
3-[2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]phenyl]-N-methylpropanamide
CID 131911038
1-(2-bromo-3-methylphenyl)-2-(3,4-difluorophenyl)ethanone
CID 114023890
bis(2-butylbenzoate);cadmium(2+)
CID 101299924

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl]benzoate?
The IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl]benzoate (CID 6990700) is 2-[(3-fluoro-4-methylphenyl)methyl]benzoate.
What is the SMILES notation for 2-[(3-fluoro-4-methylphenyl)methyl]benzoate?
The canonical SMILES for 2-[(3-fluoro-4-methylphenyl)methyl]benzoate is Cc1ccc(Cc2ccccc2C(=O)[O-])cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methylphenyl)methyl]benzoate?
The InChIKey is NONIPMXEAJZBOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13FO2/c1-10-6-7-11(9-14(10)16)8-12-4-2-3-5-13(12)15(17)18/h2-7,9H,8H2,1H3,(H,17,18)/p-1.
What are the key properties of 2-[(3-fluoro-4-methylphenyl)methyl]benzoate?
2-[(3-fluoro-4-methylphenyl)methyl]benzoate has a molecular weight of 243.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylphenyl)methyl]benzoate is sourced from PubChem (CID 6990700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).