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

C17H16FNO2 — CID 106531508

IUPAC(E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid
SMILESCc1cccc(N(C)c2cc(F)cc(/C=C/C(=O)O)c2)c1
InChIInChI=1S/C17H16FNO2/c1-12-4-3-5-15(8-12)19(2)16-10-13(6-7-17(20)21)9-14(18)11-16/h3-11H,1-2H3,(H,20,21)/b7-6+
InChIKeyLVQYNKILISQGCM-VOTSOKGWSA-N
MW285.32 g/mol
LogP4.00
Rot. Bonds4

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

(E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 106531508) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is (E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid
PubChem CID106531508
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name(E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid
SMILESCc1cccc(N(C)c2cc(F)cc(/C=C/C(=O)O)c2)c1
InChIInChI=1S/C17H16FNO2/c1-12-4-3-5-15(8-12)19(2)16-10-13(6-7-17(20)21)9-14(18)11-16/h3-11H,1-2H3,(H,20,21)/b7-6+
InChIKeyLVQYNKILISQGCM-VOTSOKGWSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 54.00
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-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
CID 76930880
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
CID 74580701
(E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid
CID 106531430
(E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 106531407
(E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916906
3-fluoro-N-methyl-5-(methylaminomethyl)-N-(3-methylphenyl)aniline
CID 106530942
3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid
CID 76936642
(E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 106531653
3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid
CID 76999912
3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930869
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid (CID 106531508) is (E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid is Cc1cccc(N(C)c2cc(F)cc(/C=C/C(=O)O)c2)c1.
What is the InChIKey of (E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is LVQYNKILISQGCM-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-12-4-3-5-15(8-12)19(2)16-10-13(6-7-17(20)21)9-14(18)11-16/h3-11H,1-2H3,(H,20,21)/b7-6+.
What are the key properties of (E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 285.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 106531508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).