3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid

C14H16FNO3 — CID 77069469

IUPAC3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
SMILESCCC(C)C(=O)Nc1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C14H16FNO3/c1-3-9(2)14(19)16-11-6-4-10(12(15)8-11)5-7-13(17)18/h4-9H,3H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyCPLHMMXESAUARQ-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.91
Rot. Bonds5

About 3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid

3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid (PubChem CID 77069469) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
PubChem CID77069469
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
SMILESCCC(C)C(=O)Nc1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C14H16FNO3/c1-3-9(2)14(19)16-11-6-4-10(12(15)8-11)5-7-13(17)18/h4-9H,3H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyCPLHMMXESAUARQ-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 109374945
3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069411
3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid
CID 77069445
3-[4-(tert-butylcarbamoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 77069562
3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 77069539
(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
CID 109374939
N-(3-amino-4-fluorophenyl)-2-methylbutanamide
CID 16795322
3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 77069448
methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate
CID 97350483
3-[2-fluoro-4-(piperidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156921
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 113452465

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid (CID 77069469) is 3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid is CCC(C)C(=O)Nc1ccc(C=CC(=O)O)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is CPLHMMXESAUARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-3-9(2)14(19)16-11-6-4-10(12(15)8-11)5-7-13(17)18/h4-9H,3H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid?
3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 265.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77069469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).