methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

C10H8F3NO3 — CID 170922910

IUPACmethyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=C(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C10H8F3NO3/c1-17-9(16)4-7(15)6-2-3-8(14-5-6)10(11,12)13/h2-5,15H,1H3
InChIKeyBOSLNVCEQLOKNU-UHFFFAOYSA-N
MW247.17 g/mol
LogP2.17
Rot. Bonds2

About methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (PubChem CID 170922910) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
PubChem CID170922910
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Namemethyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=C(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C10H8F3NO3/c1-17-9(16)4-7(15)6-2-3-8(14-5-6)10(11,12)13/h2-5,15H,1H3
InChIKeyBOSLNVCEQLOKNU-UHFFFAOYSA-N
XLogP2.17
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577
1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one
CID 70838050
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655
4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid
CID 120532280
2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 59943629
6-(trifluoromethyl)pyridine-3-carbohydrazide;dihydrochloride
CID 175168012
5-(4-methoxybuta-2,3-dien-2-yl)-2-(trifluoromethyl)pyridine
CID 176990281
2-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 62676946
2-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-1-one
CID 162613726
N-[(2S,3S)-3-methylpentan-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 94663314
N-methyl-N-[2-[methyl-[6-(trifluoromethyl)pyridine-3-carbonyl]amino]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 112843302
dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
CID 138972899

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (CID 170922910) is methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is COC(=O)C=C(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The InChIKey is BOSLNVCEQLOKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-17-9(16)4-7(15)6-2-3-8(14-5-6)10(11,12)13/h2-5,15H,1H3.
What are the key properties of methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate has a molecular weight of 247.17 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 170922910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).