3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid

C16H22FNO2 — CID 79709722

IUPAC3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCC(C)CN(C)Cc1cc(F)cc(C=CC(=O)O)c1
InChIInChI=1S/C16H22FNO2/c1-4-12(2)10-18(3)11-14-7-13(5-6-16(19)20)8-15(17)9-14/h5-9,12H,4,10-11H2,1-3H3,(H,19,20)
InChIKeyWJYHWYJZHWYFBO-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.40
Rot. Bonds7

About 3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 79709722) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID79709722
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCC(C)CN(C)Cc1cc(F)cc(C=CC(=O)O)c1
InChIInChI=1S/C16H22FNO2/c1-4-12(2)10-18(3)11-14-7-13(5-6-16(19)20)8-15(17)9-14/h5-9,12H,4,10-11H2,1-3H3,(H,19,20)
InChIKeyWJYHWYJZHWYFBO-UHFFFAOYSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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-[3-fluoro-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663961
3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709475
3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79709716
3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708588
(E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 106531407
3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708673
3-[3-fluoro-5-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-enoic acid
CID 79709241
3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79700506
(E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82747871
(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82730919
(E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633098
(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54992370

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid (CID 79709722) is 3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid is CCC(C)CN(C)Cc1cc(F)cc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is WJYHWYJZHWYFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-4-12(2)10-18(3)11-14-7-13(5-6-16(19)20)8-15(17)9-14/h5-9,12H,4,10-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79709722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).