[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol

C18H14Cl2F3NO2 — CID 68519468

IUPAC[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CO
InChIInChI=1S/C18H14Cl2F3NO2/c1-10-4-11(2-3-12(10)9-25)16-8-17(26-24-16,18(21,22)23)13-5-14(19)7-15(20)6-13/h2-7,25H,8-9H2,1H3
InChIKeyQTWMOUZJMKYGFV-UHFFFAOYSA-N
MW404.22 g/mol
LogP5.38
Rot. Bonds3

About [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol

[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol (PubChem CID 68519468) has the molecular formula C18H14Cl2F3NO2 and a molecular weight of 404.22 g/mol. Its IUPAC name is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol.

Molecular Properties

Compound Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol
PubChem CID68519468
Molecular FormulaC18H14Cl2F3NO2
Molecular Weight404.22 g/mol
Exact Mass403.04
IUPAC Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CO
InChIInChI=1S/C18H14Cl2F3NO2/c1-10-4-11(2-3-12(10)9-25)16-8-17(26-24-16,18(21,22)23)13-5-14(19)7-15(20)6-13/h2-7,25H,8-9H2,1H3
InChIKeyQTWMOUZJMKYGFV-UHFFFAOYSA-N
XLogP5.38
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.22
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid
CID 23159811
5-(3,5-Dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159813
5-(3,5-Dichlorophenyl)-3-(3-fluoro-4-hydroxymethylphenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159818
5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 25157374
3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 25157663
2-[(E)-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid
CID 46701801
N-(5-(5-(3,5-dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-methylphenyl)methoxyacetamide
CID 53628316
3-[3,4-Bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-isoxazole
CID 58200076
4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-methylbenzonitrile
CID 58200108
5-(3,5-dichlorophenyl)-3-(1,3-dihydro-2-benzofuran-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58200123
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-benzofuran-1(3H)-imine
CID 58200151
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2,3-dihydro-1H-inden-1-ol
CID 58200182

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol?
The IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol (CID 68519468) is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol.
What is the SMILES notation for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol?
The canonical SMILES for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CO.
What is the InChIKey of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol?
The InChIKey is QTWMOUZJMKYGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3NO2/c1-10-4-11(2-3-12(10)9-25)16-8-17(26-24-16,18(21,22)23)13-5-14(19)7-15(20)6-13/h2-7,25H,8-9H2,1H3.
What are the key properties of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol?
[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol has a molecular weight of 404.22 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanol is sourced from PubChem (CID 68519468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).