2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol

C34H25ClF6N2O6 — CID 159270980

IUPAC2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol
SMILESClCC1CO1.FC(F)(F)c1cccc(-c2nc3cc(OCC4CO4)ccc3o2)c1.Oc1ccc2oc(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C17H12F3NO3.C14H8F3NO2.C3H5ClO/c18-17(19,20)11-3-1-2-10(6-11)16-21-14-7-12(4-5-15(14)24-16)22-8-13-9-23-13;15-14(16,17)9-3-1-2-8(6-9)13-18-11-7-10(19)4-5-12(11)20-13;4-1-3-2-5-3/h1-7,13H,8-9H2;1-7,19H;3H,1-2H2
InChIKeyKXSCYPSQTQYSMH-UHFFFAOYSA-N
MW707.02 g/mol
LogP9.13
Rot. Bonds6

About 2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol

2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol (PubChem CID 159270980) has the molecular formula C34H25ClF6N2O6 and a molecular weight of 707.02 g/mol. Its IUPAC name is 2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol
PubChem CID159270980
Molecular FormulaC34H25ClF6N2O6
Molecular Weight707.02 g/mol
Exact Mass706.13
IUPAC Name2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol
SMILESClCC1CO1.FC(F)(F)c1cccc(-c2nc3cc(OCC4CO4)ccc3o2)c1.Oc1ccc2oc(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C17H12F3NO3.C14H8F3NO2.C3H5ClO/c18-17(19,20)11-3-1-2-10(6-11)16-21-14-7-12(4-5-15(14)24-16)22-8-13-9-23-13;15-14(16,17)9-3-1-2-8(6-9)13-18-11-7-10(19)4-5-12(11)20-13;4-1-3-2-5-3/h1-7,13H,8-9H2;1-7,19H;3H,1-2H2
InChIKeyKXSCYPSQTQYSMH-UHFFFAOYSA-N
XLogP9.13
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.02
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-chloroacetyl chloride;2-chloro-N-(2,6-dimethylphenyl)acetamide;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide;N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;piperazine
CID 169424632
naphthalene-2,6-diol;2-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethyl]oxirane
CID 167603505
2-[3-(oxolan-2-ylmethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 167961300
2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole
CID 45095365
2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane
CID 102517668
2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane
CID 157284008
3-[2-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol
CID 162758464
6-[[2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazol-5-yl]oxymethyl]pyridin-3-ol
CID 118913258
2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 171056439
2-(1H-pyrazol-4-yl)-1,3-benzoxazol-5-ol
CID 102099634
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
2-(4-fluorophenyl)-1,3-benzoxazol-5-ol
CID 3625866

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol?
The IUPAC name of 2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol (CID 159270980) is 2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol.
What is the SMILES notation for 2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol?
The canonical SMILES for 2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol is ClCC1CO1.FC(F)(F)c1cccc(-c2nc3cc(OCC4CO4)ccc3o2)c1.Oc1ccc2oc(-c3cccc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol?
The InChIKey is KXSCYPSQTQYSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3.C14H8F3NO2.C3H5ClO/c18-17(19,20)11-3-1-2-10(6-11)16-21-14-7-12(4-5-15(14)24-16)22-8-13-9-23-13;15-14(16,17)9-3-1-2-8(6-9)13-18-11-7-10(19)4-5-12(11)20-13;4-1-3-2-5-3/h1-7,13H,8-9H2;1-7,19H;3H,1-2H2.
What are the key properties of 2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol?
2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol has a molecular weight of 707.02 g/mol, XLogP of 9.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)oxirane;5-(oxiran-2-ylmethoxy)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-ol is sourced from PubChem (CID 159270980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).