methyl 4-(1,1-difluoropropyl)benzoate

C11H12F2O2 — CID 116991958

IUPACmethyl 4-(1,1-difluoropropyl)benzoate
SMILESCCC(F)(F)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C11H12F2O2/c1-3-11(12,13)9-6-4-8(5-7-9)10(14)15-2/h4-7H,3H2,1-2H3
InChIKeyMEOBPWLYFKHTRM-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.97
Rot. Bonds3

About methyl 4-(1,1-difluoropropyl)benzoate

methyl 4-(1,1-difluoropropyl)benzoate (PubChem CID 116991958) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is methyl 4-(1,1-difluoropropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,1-difluoropropyl)benzoate
PubChem CID116991958
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Namemethyl 4-(1,1-difluoropropyl)benzoate
SMILESCCC(F)(F)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C11H12F2O2/c1-3-11(12,13)9-6-4-8(5-7-9)10(14)15-2/h4-7H,3H2,1-2H3
InChIKeyMEOBPWLYFKHTRM-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
CID 139675985
methyl 4-(3-cyanopentan-3-yl)benzoate
CID 67150320
methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate
CID 166431779
methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate
CID 116991957
ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate
CID 143517115
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
CID 71320857
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415405
methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
methyl 4-[2-(hydroxyamino)propan-2-yl]benzoate
CID 10330711

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,1-difluoropropyl)benzoate?
The IUPAC name of methyl 4-(1,1-difluoropropyl)benzoate (CID 116991958) is methyl 4-(1,1-difluoropropyl)benzoate.
What is the SMILES notation for methyl 4-(1,1-difluoropropyl)benzoate?
The canonical SMILES for methyl 4-(1,1-difluoropropyl)benzoate is CCC(F)(F)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(1,1-difluoropropyl)benzoate?
The InChIKey is MEOBPWLYFKHTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-3-11(12,13)9-6-4-8(5-7-9)10(14)15-2/h4-7H,3H2,1-2H3.
What are the key properties of methyl 4-(1,1-difluoropropyl)benzoate?
methyl 4-(1,1-difluoropropyl)benzoate has a molecular weight of 214.21 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,1-difluoropropyl)benzoate is sourced from PubChem (CID 116991958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).