3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid

C17H24FNO2 — CID 76998002

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C17H24FNO2/c1-12(2)10-19(11-13(3)4)16-7-5-14(9-15(16)18)6-8-17(20)21/h5-9,12-13H,10-11H2,1-4H3,(H,20,21)
InChIKeyOPMHSCMHSNRSBV-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.04
Rot. Bonds7

About 3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid

3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 76998002) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
PubChem CID76998002
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C17H24FNO2/c1-12(2)10-19(11-13(3)4)16-7-5-14(9-15(16)18)6-8-17(20)21/h5-9,12-13H,10-11H2,1-4H3,(H,20,21)
InChIKeyOPMHSCMHSNRSBV-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.04
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 76936163
(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
CID 102995308
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
1-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]ethanone
CID 63532802
(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529873
(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
(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-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76993769
3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974637
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid (CID 76998002) is 3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid is CC(C)CN(CC(C)C)c1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is OPMHSCMHSNRSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-12(2)10-19(11-13(3)4)16-7-5-14(9-15(16)18)6-8-17(20)21/h5-9,12-13H,10-11H2,1-4H3,(H,20,21).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 293.38 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76998002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).