4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol

C18H22ClF2N3O — CID 167425614

IUPAC4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1(CNc2cc(Cl)ccc2-c2ccn(C(F)F)n2)CCC(O)CC1
InChIInChI=1S/C18H22ClF2N3O/c1-18(7-4-13(25)5-8-18)11-22-16-10-12(19)2-3-14(16)15-6-9-24(23-15)17(20)21/h2-3,6,9-10,13,17,22,25H,4-5,7-8,11H2,1H3
InChIKeyHUDTWBMDGPGCFC-UHFFFAOYSA-N
MW369.84 g/mol
LogP4.95
Rot. Bonds5

About 4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol

4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol (PubChem CID 167425614) has the molecular formula C18H22ClF2N3O and a molecular weight of 369.84 g/mol. Its IUPAC name is 4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol
PubChem CID167425614
Molecular FormulaC18H22ClF2N3O
Molecular Weight369.84 g/mol
Exact Mass369.14
IUPAC Name4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1(CNc2cc(Cl)ccc2-c2ccn(C(F)F)n2)CCC(O)CC1
InChIInChI=1S/C18H22ClF2N3O/c1-18(7-4-13(25)5-8-18)11-22-16-10-12(19)2-3-14(16)15-6-9-24(23-15)17(20)21/h2-3,6,9-10,13,17,22,25H,4-5,7-8,11H2,1H3
InChIKeyHUDTWBMDGPGCFC-UHFFFAOYSA-N
XLogP4.95
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.84
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol (CID 167425614) is 4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol is CC1(CNc2cc(Cl)ccc2-c2ccn(C(F)F)n2)CCC(O)CC1.
What is the InChIKey of 4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol?
The InChIKey is HUDTWBMDGPGCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF2N3O/c1-18(7-4-13(25)5-8-18)11-22-16-10-12(19)2-3-14(16)15-6-9-24(23-15)17(20)21/h2-3,6,9-10,13,17,22,25H,4-5,7-8,11H2,1H3.
What are the key properties of 4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol?
4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol has a molecular weight of 369.84 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]anilino]methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 167425614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).