methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate

C16H9F4NO4 — CID 163234788

IUPACmethyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(-c3cc(C(F)(F)F)cc(O)c3F)nc2c1
InChIInChI=1S/C16H9F4NO4/c1-24-15(23)7-2-3-12-10(4-7)21-14(25-12)9-5-8(16(18,19)20)6-11(22)13(9)17/h2-6,22H,1H3
InChIKeyKQUJDNIVBFGHMP-UHFFFAOYSA-N
MW355.24 g/mol
LogP4.14
Rot. Bonds2

About methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate

methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate (PubChem CID 163234788) has the molecular formula C16H9F4NO4 and a molecular weight of 355.24 g/mol. Its IUPAC name is methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate
PubChem CID163234788
Molecular FormulaC16H9F4NO4
Molecular Weight355.24 g/mol
Exact Mass355.05
IUPAC Namemethyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(-c3cc(C(F)(F)F)cc(O)c3F)nc2c1
InChIInChI=1S/C16H9F4NO4/c1-24-15(23)7-2-3-12-10(4-7)21-14(25-12)9-5-8(16(18,19)20)6-11(22)13(9)17/h2-6,22H,1H3
InChIKeyKQUJDNIVBFGHMP-UHFFFAOYSA-N
XLogP4.14
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide
CID 163234682
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
CID 71657876
methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
CID 59027145
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate
CID 129309501
methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate
CID 91756191
1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299124
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate (CID 163234788) is methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(-c3cc(C(F)(F)F)cc(O)c3F)nc2c1.
What is the InChIKey of methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate?
The InChIKey is KQUJDNIVBFGHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4NO4/c1-24-15(23)7-2-3-12-10(4-7)21-14(25-12)9-5-8(16(18,19)20)6-11(22)13(9)17/h2-6,22H,1H3.
What are the key properties of methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate?
methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 355.24 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 163234788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).