(E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

C13H14F2N2O4 — CID 107484818

IUPAC(E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnccc1C(=O)N(CCO)CC(F)F
InChIInChI=1S/C13H14F2N2O4/c14-11(15)8-17(5-6-18)13(21)10-3-4-16-7-9(10)1-2-12(19)20/h1-4,7,11,18H,5-6,8H2,(H,19,20)/b2-1+
InChIKeyZGGJJLBZZNCPJG-OWOJBTEDSA-N
MW300.26 g/mol
LogP0.88
Rot. Bonds7

About (E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 107484818) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is (E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID107484818
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name(E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnccc1C(=O)N(CCO)CC(F)F
InChIInChI=1S/C13H14F2N2O4/c14-11(15)8-17(5-6-18)13(21)10-3-4-16-7-9(10)1-2-12(19)20/h1-4,7,11,18H,5-6,8H2,(H,19,20)/b2-1+
InChIKeyZGGJJLBZZNCPJG-OWOJBTEDSA-N
XLogP0.88
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Hydroxyethylisonicotinamide
CID 73327
Isonicotinylglycine
CID 160607
4-Pyridinecarboxamide, N,N-bis(2-hydroxyethyl)-
CID 116925
(E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide
CID 6398937
3-[2-Hydroxyethyl(methyl)amino]-1-pyridin-4-ylpropan-1-one
CID 46231735
3-[Bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one
CID 46231737
3-[Butyl(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one
CID 46231738
N,N-diallylisonicotinamide
CID 897377
Morpholino(pyridin-4-yl)methanone
CID 532204
3-(Trifluoromethyl)isonicotinic acid
CID 25210500
3-(Difluoromethyl)pyridine-4-carboxylic acid
CID 97181390
4-Pyridyl 3-(trifluoromethyl)piperidyl ketone
CID 3993911

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 107484818) is (E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cnccc1C(=O)N(CCO)CC(F)F.
What is the InChIKey of (E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ZGGJJLBZZNCPJG-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c14-11(15)8-17(5-6-18)13(21)10-3-4-16-7-9(10)1-2-12(19)20/h1-4,7,11,18H,5-6,8H2,(H,19,20)/b2-1+.
What are the key properties of (E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 300.26 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107484818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).