methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate

C11H8F3NO4 — CID 134647582

IUPACmethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(CO)cc(OC(F)(F)F)c1C#N
InChIInChI=1S/C11H8F3NO4/c1-18-10(17)7-2-6(5-16)3-9(8(7)4-15)19-11(12,13)14/h2-3,16H,5H2,1H3
InChIKeySIRZMSZTRLMXNE-UHFFFAOYSA-N
MW275.18 g/mol
LogP1.74
Rot. Bonds3

About methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate

methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate (PubChem CID 134647582) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
PubChem CID134647582
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Namemethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(CO)cc(OC(F)(F)F)c1C#N
InChIInChI=1S/C11H8F3NO4/c1-18-10(17)7-2-6(5-16)3-9(8(7)4-15)19-11(12,13)14/h2-3,16H,5H2,1H3
InChIKeySIRZMSZTRLMXNE-UHFFFAOYSA-N
XLogP1.74
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134642214
methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648154
methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate
CID 134647742
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
methyl 2-cyano-4-(trifluoromethoxy)-3-(trifluoromethylsulfanyl)benzoate
CID 134648205
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid
CID 134629917
methyl 2-bromo-5-cyano-3-(trifluoromethoxy)benzoate
CID 134645807
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646062
methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131319566
methyl 2-cyano-3-nitro-4-(trifluoromethoxy)benzoate
CID 134648067

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate (CID 134647582) is methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate is COC(=O)c1cc(CO)cc(OC(F)(F)F)c1C#N.
What is the InChIKey of methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate?
The InChIKey is SIRZMSZTRLMXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c1-18-10(17)7-2-6(5-16)3-9(8(7)4-15)19-11(12,13)14/h2-3,16H,5H2,1H3.
What are the key properties of methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate?
methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate has a molecular weight of 275.18 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134647582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).