[2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol

C14H13F3N2O3S — CID 140939422

IUPAC[2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ncc(CO)cn1
InChIInChI=1S/C14H13F3N2O3S/c1-2-23(21,22)12-5-10(14(15,16)17)3-4-11(12)13-18-6-9(8-20)7-19-13/h3-7,20H,2,8H2,1H3
InChIKeyUQLULMKYWCDOOP-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.45
Rot. Bonds4

About [2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol

[2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol (PubChem CID 140939422) has the molecular formula C14H13F3N2O3S and a molecular weight of 346.33 g/mol. Its IUPAC name is [2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol
PubChem CID140939422
Molecular FormulaC14H13F3N2O3S
Molecular Weight346.33 g/mol
Exact Mass346.06
IUPAC Name[2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ncc(CO)cn1
InChIInChI=1S/C14H13F3N2O3S/c1-2-23(21,22)12-5-10(14(15,16)17)3-4-11(12)13-18-6-9(8-20)7-19-13/h3-7,20H,2,8H2,1H3
InChIKeyUQLULMKYWCDOOP-UHFFFAOYSA-N
XLogP2.45
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-ol
CID 129119909
5-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-1H-pyrazin-2-one
CID 140928206
ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate
CID 129248575
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
CID 154619154
[1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol
CID 129248810
2-(4-tert-butyl-2-ethylsulfonylphenyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 155076701
3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride
CID 90382210
3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
CID 145380726
5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid
CID 162442570
(4-ethylsulfonyl-3-fluorophenyl)methanol
CID 112594378
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
CID 154619153

Frequently Asked Questions

What is the IUPAC name of [2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol?
The IUPAC name of [2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol (CID 140939422) is [2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol.
What is the SMILES notation for [2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol?
The canonical SMILES for [2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol is CCS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ncc(CO)cn1.
What is the InChIKey of [2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol?
The InChIKey is UQLULMKYWCDOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3S/c1-2-23(21,22)12-5-10(14(15,16)17)3-4-11(12)13-18-6-9(8-20)7-19-13/h3-7,20H,2,8H2,1H3.
What are the key properties of [2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol?
[2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol has a molecular weight of 346.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol is sourced from PubChem (CID 140939422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).