2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid

C13H12F2N2O2S — CID 64928160

IUPAC2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCc2nccn2C(F)F)cc1
InChIInChI=1S/C13H12F2N2O2S/c14-13(15)17-6-5-16-11(17)8-20-10-3-1-9(2-4-10)7-12(18)19/h1-6,13H,7-8H2,(H,18,19)
InChIKeyKCAFHNZSZMRKMX-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.20
Rot. Bonds6

About 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid

2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid (PubChem CID 64928160) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid
PubChem CID64928160
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCc2nccn2C(F)F)cc1
InChIInChI=1S/C13H12F2N2O2S/c14-13(15)17-6-5-16-11(17)8-20-10-3-1-9(2-4-10)7-12(18)19/h1-6,13H,7-8H2,(H,18,19)
InChIKeyKCAFHNZSZMRKMX-UHFFFAOYSA-N
XLogP3.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid (CID 64928160) is 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid is O=C(O)Cc1ccc(SCc2nccn2C(F)F)cc1.
What is the InChIKey of 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid?
The InChIKey is KCAFHNZSZMRKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c14-13(15)17-6-5-16-11(17)8-20-10-3-1-9(2-4-10)7-12(18)19/h1-6,13H,7-8H2,(H,18,19).
What are the key properties of 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid?
2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid has a molecular weight of 298.31 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 64928160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).