methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate

C12H14F2O2 — CID 116991957

IUPACmethyl 2-[4-(1,1-difluoropropyl)phenyl]acetate
SMILESCCC(F)(F)c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C12H14F2O2/c1-3-12(13,14)10-6-4-9(5-7-10)8-11(15)16-2/h4-7H,3,8H2,1-2H3
InChIKeyWHFSSJFNLSUPKJ-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate

methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate (PubChem CID 116991957) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,1-difluoropropyl)phenyl]acetate
PubChem CID116991957
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl 2-[4-(1,1-difluoropropyl)phenyl]acetate
SMILESCCC(F)(F)c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C12H14F2O2/c1-3-12(13,14)10-6-4-9(5-7-10)8-11(15)16-2/h4-7H,3,8H2,1-2H3
InChIKeyWHFSSJFNLSUPKJ-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate
CID 116992177
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
methyl 2-(4-butylphenyl)acetate
CID 10442975
methyl 2-(4-chlorosulfanylphenyl)acetate
CID 143520088
ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate
CID 143366332
1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-(4-methoxyphenyl)pyrazin-2-yl]phenyl]propan-2-one
CID 149455023
methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251
sodium 4-(2-methoxy-2-oxoethyl)phenolate
CID 70152543
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate (CID 116991957) is methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate is CCC(F)(F)c1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate?
The InChIKey is WHFSSJFNLSUPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-3-12(13,14)10-6-4-9(5-7-10)8-11(15)16-2/h4-7H,3,8H2,1-2H3.
What are the key properties of methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate?
methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate has a molecular weight of 228.24 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate is sourced from PubChem (CID 116991957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).