methyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate

C16H12F3NO2 — CID 76617168

IUPACmethyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(F)(F)F)cc1-c1cccnc1
InChIInChI=1S/C16H12F3NO2/c1-22-15(21)7-5-11-4-6-13(16(17,18)19)9-14(11)12-3-2-8-20-10-12/h2-10H,1H3
InChIKeyWBLMKESZQJMNEB-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.95
Rot. Bonds3

About methyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate

methyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 76617168) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is methyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID76617168
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Namemethyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(F)(F)F)cc1-c1cccnc1
InChIInChI=1S/C16H12F3NO2/c1-22-15(21)7-5-11-4-6-13(16(17,18)19)9-14(11)12-3-2-8-20-10-12/h2-10H,1H3
InChIKeyWBLMKESZQJMNEB-UHFFFAOYSA-N
XLogP3.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate (CID 76617168) is methyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C(F)(F)F)cc1-c1cccnc1.
What is the InChIKey of methyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is WBLMKESZQJMNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c1-22-15(21)7-5-11-4-6-13(16(17,18)19)9-14(11)12-3-2-8-20-10-12/h2-10H,1H3.
What are the key properties of methyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate?
methyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 307.27 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-pyridin-3-yl-4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 76617168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).