(E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

C9H5ClF3NO2 — CID 87572266

IUPAC(E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2/c10-7-3-6(9(11,12)13)5(4-14-7)1-2-8(15)16/h1-4H,(H,15,16)/b2-1+
InChIKeyRRZGMUDEIAYCGP-OWOJBTEDSA-N
MW251.59 g/mol
LogP2.85
Rot. Bonds2

About (E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 87572266) has the molecular formula C9H5ClF3NO2 and a molecular weight of 251.59 g/mol. Its IUPAC name is (E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID87572266
Molecular FormulaC9H5ClF3NO2
Molecular Weight251.59 g/mol
Exact Mass251.00
IUPAC Name(E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2/c10-7-3-6(9(11,12)13)5(4-14-7)1-2-8(15)16/h1-4H,(H,15,16)/b2-1+
InChIKeyRRZGMUDEIAYCGP-OWOJBTEDSA-N
XLogP2.85
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.59
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 87572266) is (E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(Cl)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is RRZGMUDEIAYCGP-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H5ClF3NO2/c10-7-3-6(9(11,12)13)5(4-14-7)1-2-8(15)16/h1-4H,(H,15,16)/b2-1+.
What are the key properties of (E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 251.59 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 87572266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).