(E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid

C10H5F6NO2 — CID 133095214

IUPAC(E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C10H5F6NO2/c11-9(12,13)5-1-3-7(10(14,15)16)17-6(5)2-4-8(18)19/h1-4H,(H,18,19)/b4-2+
InChIKeyHYGPAHQQHRLLRD-DUXPYHPUSA-N
MW285.14 g/mol
LogP3.22
Rot. Bonds2

About (E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid

(E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid (PubChem CID 133095214) has the molecular formula C10H5F6NO2 and a molecular weight of 285.14 g/mol. Its IUPAC name is (E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid
PubChem CID133095214
Molecular FormulaC10H5F6NO2
Molecular Weight285.14 g/mol
Exact Mass285.02
IUPAC Name(E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C10H5F6NO2/c11-9(12,13)5-1-3-7(10(14,15)16)17-6(5)2-4-8(18)19/h1-4H,(H,18,19)/b4-2+
InChIKeyHYGPAHQQHRLLRD-DUXPYHPUSA-N
XLogP3.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[6-iodo-3-(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid
CID 131332968
(E)-3-[2,6-bis(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 119017665
(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 70828247
3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 2783389
(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68780604
(E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68785746
3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68784879
(E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68787164
2,4-bis(trifluoromethyl)pyrimidine;(Z)-but-2-enedioic acid
CID 174306920
3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68782881
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 169460692
(E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119000940

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid (CID 133095214) is (E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1nc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is HYGPAHQQHRLLRD-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H5F6NO2/c11-9(12,13)5-1-3-7(10(14,15)16)17-6(5)2-4-8(18)19/h1-4H,(H,18,19)/b4-2+.
What are the key properties of (E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid?
(E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 285.14 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 133095214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).