(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid

C14H14FNO3 — CID 104781413

IUPAC(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CC1C(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H14FNO3/c1-8-6-11(8)14(19)16-10-3-4-12(15)9(7-10)2-5-13(17)18/h2-5,7-8,11H,6H2,1H3,(H,16,19)(H,17,18)/b5-2+
InChIKeyQRAOFGPIEKHBNV-GORDUTHDSA-N
MW263.27 g/mol
LogP2.52
Rot. Bonds4

About (E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 104781413) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID104781413
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CC1C(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H14FNO3/c1-8-6-11(8)14(19)16-10-3-4-12(15)9(7-10)2-5-13(17)18/h2-5,7-8,11H,6H2,1H3,(H,16,19)(H,17,18)/b5-2+
InChIKeyQRAOFGPIEKHBNV-GORDUTHDSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
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-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 114827205
(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 107003025
(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376
(E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781366
(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 113452465
(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
CID 104781384
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347
trans-(1S,2S)-N-(4-chlorophenyl)-2-methylcyclopropane-1-carboxamide
CID 2553201
(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352
(E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 103122273
(E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781473

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid (CID 104781413) is (E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid is CC1CC1C(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is QRAOFGPIEKHBNV-GORDUTHDSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-8-6-11(8)14(19)16-10-3-4-12(15)9(7-10)2-5-13(17)18/h2-5,7-8,11H,6H2,1H3,(H,16,19)(H,17,18)/b5-2+.
What are the key properties of (E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 263.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 104781413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).