3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid

C16H22FNO2 — CID 76908348

IUPAC3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)C(C)N(C)Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H22FNO2/c1-11(2)12(3)18(4)10-14-7-5-13(9-15(14)17)6-8-16(19)20/h5-9,11-12H,10H2,1-4H3,(H,19,20)
InChIKeyLUIRASPSGIFHLM-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.40
Rot. Bonds6

About 3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76908348) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76908348
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)C(C)N(C)Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H22FNO2/c1-11(2)12(3)18(4)10-14-7-5-13(9-15(14)17)6-8-16(19)20/h5-9,11-12H,10H2,1-4H3,(H,19,20)
InChIKeyLUIRASPSGIFHLM-UHFFFAOYSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid (CID 76908348) is 3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid is CC(C)C(C)N(C)Cc1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is LUIRASPSGIFHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11(2)12(3)18(4)10-14-7-5-13(9-15(14)17)6-8-16(19)20/h5-9,11-12H,10H2,1-4H3,(H,19,20).
What are the key properties of 3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).