3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid

C15H16F2N2O2 — CID 76983654

IUPAC3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid
SMILESCC(C)N(CCC#N)c1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H16F2N2O2/c1-10(2)19(7-3-6-18)15-12(16)8-11(9-13(15)17)4-5-14(20)21/h4-5,8-10H,3,7H2,1-2H3,(H,20,21)
InChIKeyFSMAVMBBWORUJC-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.19
Rot. Bonds6

About 3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid

3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 76983654) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID76983654
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid
SMILESCC(C)N(CCC#N)c1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H16F2N2O2/c1-10(2)19(7-3-6-18)15-12(16)8-11(9-13(15)17)4-5-14(20)21/h4-5,8-10H,3,7H2,1-2H3,(H,20,21)
InChIKeyFSMAVMBBWORUJC-UHFFFAOYSA-N
XLogP3.19
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile
CID 63077767
3-[4-(dipropylamino)-3,5-difluorophenyl]prop-2-enoic acid
CID 76997994
3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76993769
(E)-3-[4-(4-cyanobutoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692204
3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983670
3-[5-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918830
(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633403
(E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388418
(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516857
3-[2-[[2-cyanoethyl(propan-2-yl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917938
(E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339652
3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile
CID 62532854

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid (CID 76983654) is 3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid is CC(C)N(CCC#N)c1c(F)cc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is FSMAVMBBWORUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-10(2)19(7-3-6-18)15-12(16)8-11(9-13(15)17)4-5-14(20)21/h4-5,8-10H,3,7H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid?
3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 294.30 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76983654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).