3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid

C15H17F2NO2 — CID 76983609

IUPAC3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC=C(C)CN(CC)c1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H17F2NO2/c1-4-18(9-10(2)3)15-12(16)7-11(8-13(15)17)5-6-14(19)20/h5-8H,2,4,9H2,1,3H3,(H,19,20)
InChIKeyKINPFCNJRFHWKB-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.46
Rot. Bonds6

About 3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid

3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 76983609) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID76983609
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC=C(C)CN(CC)c1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H17F2NO2/c1-4-18(9-10(2)3)15-12(16)7-11(8-13(15)17)5-6-14(19)20/h5-8H,2,4,9H2,1,3H3,(H,19,20)
InChIKeyKINPFCNJRFHWKB-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dipropylamino)-3,5-difluorophenyl]prop-2-enoic acid
CID 76997994
(E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633096
3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983670
(E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339652
(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
CID 102995308
(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529873
3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 77002645
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983654
(E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 29019039
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236

Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid (CID 76983609) is 3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid is C=C(C)CN(CC)c1c(F)cc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is KINPFCNJRFHWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c1-4-18(9-10(2)3)15-12(16)7-11(8-13(15)17)5-6-14(19)20/h5-8H,2,4,9H2,1,3H3,(H,19,20).
What are the key properties of 3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid?
3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 281.30 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76983609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).