[2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol

C13H15ClF4N2O — CID 67679744

IUPAC[2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol
SMILESCC1(CO)CC(c2ccn[nH]2)(C(F)(F)F)C(C)(F)C=C1Cl
InChIInChI=1S/C13H15ClF4N2O/c1-10(7-21)6-12(13(16,17)18,9-3-4-19-20-9)11(2,15)5-8(10)14/h3-5,21H,6-7H2,1-2H3,(H,19,20)
InChIKeyNIBCSACRNXIYOD-UHFFFAOYSA-N
MW326.72 g/mol
LogP3.46
Rot. Bonds2

About [2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol

[2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol (PubChem CID 67679744) has the molecular formula C13H15ClF4N2O and a molecular weight of 326.72 g/mol. Its IUPAC name is [2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol.

Molecular Properties

Compound Name[2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol
PubChem CID67679744
Molecular FormulaC13H15ClF4N2O
Molecular Weight326.72 g/mol
Exact Mass326.08
IUPAC Name[2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol
SMILESCC1(CO)CC(c2ccn[nH]2)(C(F)(F)F)C(C)(F)C=C1Cl
InChIInChI=1S/C13H15ClF4N2O/c1-10(7-21)6-12(13(16,17)18,9-3-4-19-20-9)11(2,15)5-8(10)14/h3-5,21H,6-7H2,1-2H3,(H,19,20)
InChIKeyNIBCSACRNXIYOD-UHFFFAOYSA-N
XLogP3.46
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol?
The IUPAC name of [2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol (CID 67679744) is [2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol.
What is the SMILES notation for [2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol?
The canonical SMILES for [2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol is CC1(CO)CC(c2ccn[nH]2)(C(F)(F)F)C(C)(F)C=C1Cl.
What is the InChIKey of [2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol?
The InChIKey is NIBCSACRNXIYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF4N2O/c1-10(7-21)6-12(13(16,17)18,9-3-4-19-20-9)11(2,15)5-8(10)14/h3-5,21H,6-7H2,1-2H3,(H,19,20).
What are the key properties of [2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol?
[2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol has a molecular weight of 326.72 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol is sourced from PubChem (CID 67679744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).