(E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid

C15H20FNO2 — CID 106531407

IUPAC(E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESCCC(C)N(CC)c1cc(F)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H20FNO2/c1-4-11(3)17(5-2)14-9-12(6-7-15(18)19)8-13(16)10-14/h6-11H,4-5H2,1-3H3,(H,18,19)/b7-6+
InChIKeyOAFPTJSVUFJGDJ-VOTSOKGWSA-N
MW265.33 g/mol
LogP3.55
Rot. Bonds6

About (E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 106531407) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is (E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
PubChem CID106531407
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name(E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESCCC(C)N(CC)c1cc(F)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H20FNO2/c1-4-11(3)17(5-2)14-9-12(6-7-15(18)19)8-13(16)10-14/h6-11H,4-5H2,1-3H3,(H,18,19)/b7-6+
InChIKeyOAFPTJSVUFJGDJ-VOTSOKGWSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.55
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

(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid
CID 43274794
3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709722
[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]methanol
CID 106529699
(E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid
CID 106531430
(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 43273166
(E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916906
(E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid
CID 106531508
3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid
CID 79709241
3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid
CID 76999912
3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709475
(E)-3-[3-fluoro-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663961
3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983670

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid (CID 106531407) is (E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid is CCC(C)N(CC)c1cc(F)cc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is OAFPTJSVUFJGDJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-4-11(3)17(5-2)14-9-12(6-7-15(18)19)8-13(16)10-14/h6-11H,4-5H2,1-3H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 106531407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).