cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate

C17H16F3NO4 — CID 97328330

IUPACcis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESC[C@@H]1CC(=O)CC[C@@H]1C(=O)OCc1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C17H16F3NO4/c1-9-6-11(22)3-4-12(9)16(23)24-8-15-21-13-7-10(17(18,19)20)2-5-14(13)25-15/h2,5,7,9,12H,3-4,6,8H2,1H3/t9-,12+/m1/s1
InChIKeyBDIQRNZZHSVEKS-SKDRFNHKSA-N
MW355.31 g/mol
LogP3.90
Rot. Bonds3

About cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate

cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate (PubChem CID 97328330) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate
PubChem CID97328330
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Namecis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESC[C@@H]1CC(=O)CC[C@@H]1C(=O)OCc1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C17H16F3NO4/c1-9-6-11(22)3-4-12(9)16(23)24-8-15-21-13-7-10(17(18,19)20)2-5-14(13)25-15/h2,5,7,9,12H,3-4,6,8H2,1H3/t9-,12+/m1/s1
InChIKeyBDIQRNZZHSVEKS-SKDRFNHKSA-N
XLogP3.90
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate (CID 97328330) is cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate is C[C@@H]1CC(=O)CC[C@@H]1C(=O)OCc1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is BDIQRNZZHSVEKS-SKDRFNHKSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-9-6-11(22)3-4-12(9)16(23)24-8-15-21-13-7-10(17(18,19)20)2-5-14(13)25-15/h2,5,7,9,12H,3-4,6,8H2,1H3/t9-,12+/m1/s1.
What are the key properties of cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate?
cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 355.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 97328330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).