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

C16H13F2NO2 — CID 76930880

IUPAC3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
SMILESCN(c1cccc(F)c1)c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H13F2NO2/c1-19(13-4-2-3-12(17)10-13)15-7-5-11(9-14(15)18)6-8-16(20)21/h2-10H,1H3,(H,20,21)
InChIKeyJKAOIUZVWHBEHA-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.83
Rot. Bonds4

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

3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid (PubChem CID 76930880) has the molecular formula C16H13F2NO2 and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
PubChem CID76930880
Molecular FormulaC16H13F2NO2
Molecular Weight289.28 g/mol
Exact Mass289.09
IUPAC Name3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
SMILESCN(c1cccc(F)c1)c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H13F2NO2/c1-19(13-4-2-3-12(17)10-13)15-7-5-11(9-14(15)18)6-8-16(20)21/h2-10H,1H3,(H,20,21)
InChIKeyJKAOIUZVWHBEHA-UHFFFAOYSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.83
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

3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid
CID 76999912
(E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid
CID 106531508
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
(E)-3-[3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enoic acid
CID 112662454
(E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 114265161
3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930869
3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
CID 74580701
4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid
CID 62120793
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944
(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
CID 102995308

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid (CID 76930880) is 3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid is CN(c1cccc(F)c1)c1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid?
The InChIKey is JKAOIUZVWHBEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2/c1-19(13-4-2-3-12(17)10-13)15-7-5-11(9-14(15)18)6-8-16(20)21/h2-10H,1H3,(H,20,21).
What are the key properties of 3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid?
3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid has a molecular weight of 289.28 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76930880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).