methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate

C13H16F2O2 — CID 116991865

IUPACmethyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate
SMILESCCC(C(=O)OC)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C13H16F2O2/c1-4-11(12(16)17-3)9-5-7-10(8-6-9)13(2,14)15/h5-8,11H,4H2,1-3H3
InChIKeyDPYKLRUPQCYLPN-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.46
Rot. Bonds4

About methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate

methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate (PubChem CID 116991865) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate
PubChem CID116991865
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Namemethyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate
SMILESCCC(C(=O)OC)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C13H16F2O2/c1-4-11(12(16)17-3)9-5-7-10(8-6-9)13(2,14)15/h5-8,11H,4H2,1-3H3
InChIKeyDPYKLRUPQCYLPN-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-2-(4-tert-butylphenyl)pentanoate
CID 93492943
methyl (2R)-2-[4-(4-hydroxyphenyl)phenyl]butanoate
CID 124565179
propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
CID 162537342
methyl 2-(4-phenoxyphenyl)butanoate
CID 141066175
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
N-acetyl-2-(4-tert-butylphenyl)butanamide
CID 166549728
methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate
CID 115320207
methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate
CID 168947878
ethyl 2-[4-(hexadecylamino)phenyl]butanoate
CID 20525859
methyl 2-(4-ethoxy-3-fluorophenyl)butanoate
CID 116964396
2-[4-(1,1-difluoroethyl)phenyl]propanoic acid
CID 84680228
2-(4-tert-butylphenyl)pentanamide
CID 10728355

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate?
The IUPAC name of methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate (CID 116991865) is methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate.
What is the SMILES notation for methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate?
The canonical SMILES for methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate is CCC(C(=O)OC)c1ccc(C(C)(F)F)cc1.
What is the InChIKey of methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate?
The InChIKey is DPYKLRUPQCYLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-4-11(12(16)17-3)9-5-7-10(8-6-9)13(2,14)15/h5-8,11H,4H2,1-3H3.
What are the key properties of methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate?
methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate has a molecular weight of 242.26 g/mol, XLogP of 3.46, 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-difluoroethyl)phenyl]butanoate is sourced from PubChem (CID 116991865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).