methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate

C18H16F4O4 — CID 157291936

IUPACmethyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate
SMILESCOC(=O)c1cccc(C(F)F)c1.COC(=O)c1ccccc1C(F)F
InChIInChI=1S/2C9H8F2O2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11;1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2*2-5,8H,1H3
InChIKeyBAXICULJWHFRPH-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.82
Rot. Bonds4

About methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate

methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate (PubChem CID 157291936) has the molecular formula C18H16F4O4 and a molecular weight of 372.31 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate
PubChem CID157291936
Molecular FormulaC18H16F4O4
Molecular Weight372.31 g/mol
Exact Mass372.10
IUPAC Namemethyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate
SMILESCOC(=O)c1cccc(C(F)F)c1.COC(=O)c1ccccc1C(F)F
InChIInChI=1S/2C9H8F2O2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11;1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2*2-5,8H,1H3
InChIKeyBAXICULJWHFRPH-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[[2-(difluoromethyl)phenoxy]methyl]benzoate
CID 155146099
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-(dibromomethyl)benzoate
CID 11174289
lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
CID 158449312
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate?
The IUPAC name of methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate (CID 157291936) is methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate?
The canonical SMILES for methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate is COC(=O)c1cccc(C(F)F)c1.COC(=O)c1ccccc1C(F)F.
What is the InChIKey of methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate?
The InChIKey is BAXICULJWHFRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8F2O2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11;1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2*2-5,8H,1H3.
What are the key properties of methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate?
methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate has a molecular weight of 372.31 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate is sourced from PubChem (CID 157291936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).