(E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid

C8H5ClFNO2 — CID 126568411

IUPAC(E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cncc(F)c1Cl
InChIInChI=1S/C8H5ClFNO2/c9-8-5(1-2-7(12)13)3-11-4-6(8)10/h1-4H,(H,12,13)/b2-1+
InChIKeyHUFLCGIWCMEZJN-OWOJBTEDSA-N
MW201.58 g/mol
LogP1.97
Rot. Bonds2

About (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid

(E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid (PubChem CID 126568411) has the molecular formula C8H5ClFNO2 and a molecular weight of 201.58 g/mol. Its IUPAC name is (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid
PubChem CID126568411
Molecular FormulaC8H5ClFNO2
Molecular Weight201.58 g/mol
Exact Mass201.00
IUPAC Name(E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cncc(F)c1Cl
InChIInChI=1S/C8H5ClFNO2/c9-8-5(1-2-7(12)13)3-11-4-6(8)10/h1-4H,(H,12,13)/b2-1+
InChIKeyHUFLCGIWCMEZJN-OWOJBTEDSA-N
XLogP1.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.58
LogP ≤ 51.97
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

ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate
CID 125487609
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 131240171
(Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134631140
(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 119008544
(E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134628162
(Z)-3-(5-fluoro-3-pyridinyl)prop-2-enoic acid
CID 97054332
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 169460692
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 171000618
4-chloro-5-fluoropyridine-3-carboxamide
CID 99981298
(E)-3-[5-(3,5-dichlorophenyl)-2-fluorophenyl]prop-2-enoic acid
CID 134621691
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
CID 86715127

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid (CID 126568411) is (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid is O=C(O)/C=C/c1cncc(F)c1Cl.
What is the InChIKey of (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid?
The InChIKey is HUFLCGIWCMEZJN-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H5ClFNO2/c9-8-5(1-2-7(12)13)3-11-4-6(8)10/h1-4H,(H,12,13)/b2-1+.
What are the key properties of (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid?
(E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid has a molecular weight of 201.58 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 126568411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).