(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid

C14H16FNO3 — CID 104781376

IUPAC(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
SMILESCC(C)(C)C(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H16FNO3/c1-14(2,3)13(19)16-10-5-6-11(15)9(8-10)4-7-12(17)18/h4-8H,1-3H3,(H,16,19)(H,17,18)/b7-4+
InChIKeyCXBIUTVZTIKSGM-QPJJXVBHSA-N
MW265.28 g/mol
LogP2.91
Rot. Bonds3

About (E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid

(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid (PubChem CID 104781376) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is (E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
PubChem CID104781376
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
SMILESCC(C)(C)C(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H16FNO3/c1-14(2,3)13(19)16-10-5-6-11(15)9(8-10)4-7-12(17)18/h4-8H,1-3H3,(H,16,19)(H,17,18)/b7-4+
InChIKeyCXBIUTVZTIKSGM-QPJJXVBHSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.91
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-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 113452465
(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 104781413
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 107003025
(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352
(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
CID 104781384
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
3-[4-(tert-butylcarbamoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 77069562
(E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 103122273
(E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 114827205
(E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781473

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid (CID 104781376) is (E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid is CC(C)(C)C(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is CXBIUTVZTIKSGM-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-14(2,3)13(19)16-10-5-6-11(15)9(8-10)4-7-12(17)18/h4-8H,1-3H3,(H,16,19)(H,17,18)/b7-4+.
What are the key properties of (E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid?
(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 265.28 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 104781376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).