2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid

C14H14F2N2O2S — CID 60793187

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1nccn1C(F)F
InChIInChI=1S/C14H14F2N2O2S/c15-14(16)18-7-6-17-12(18)9-21-11(13(19)20)8-10-4-2-1-3-5-10/h1-7,11,14H,8-9H2,(H,19,20)
InChIKeyIHDKYSDJWYVPHH-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.21
Rot. Bonds7

About 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid

2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 60793187) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid
PubChem CID60793187
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1nccn1C(F)F
InChIInChI=1S/C14H14F2N2O2S/c15-14(16)18-7-6-17-12(18)9-21-11(13(19)20)8-10-4-2-1-3-5-10/h1-7,11,14H,8-9H2,(H,19,20)
InChIKeyIHDKYSDJWYVPHH-UHFFFAOYSA-N
XLogP3.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid (CID 60793187) is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SCc1nccn1C(F)F.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is IHDKYSDJWYVPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c15-14(16)18-7-6-17-12(18)9-21-11(13(19)20)8-10-4-2-1-3-5-10/h1-7,11,14H,8-9H2,(H,19,20).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid?
2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 312.34 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 60793187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).