3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid

C16H22FNO2 — CID 76927557

IUPAC3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(F)cc1C=CC(=O)O)CC(C)(C)C
InChIInChI=1S/C16H22FNO2/c1-16(2,3)11-18(4)10-13-5-7-14(17)9-12(13)6-8-15(19)20/h5-9H,10-11H2,1-4H3,(H,19,20)
InChIKeyFFXYVZTYKYTTFT-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.40
Rot. Bonds5

About 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid

3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 76927557) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID76927557
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(F)cc1C=CC(=O)O)CC(C)(C)C
InChIInChI=1S/C16H22FNO2/c1-16(2,3)11-18(4)10-13-5-7-14(17)9-12(13)6-8-15(19)20/h5-9H,10-11H2,1-4H3,(H,19,20)
InChIKeyFFXYVZTYKYTTFT-UHFFFAOYSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.40
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-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 114230759
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 77065435
3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77108499
3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 76911021
3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918193
3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76911897
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123
3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77037676
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 94233054
3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid (CID 76927557) is 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid is CN(Cc1ccc(F)cc1C=CC(=O)O)CC(C)(C)C.
What is the InChIKey of 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is FFXYVZTYKYTTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-16(2,3)11-18(4)10-13-5-7-14(17)9-12(13)6-8-15(19)20/h5-9H,10-11H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76927557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).