3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid

C16H22FNO2 — CID 76908507

IUPAC3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCCC(C)N(CC)Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H22FNO2/c1-4-12(3)18(5-2)11-14-8-6-13(10-15(14)17)7-9-16(19)20/h6-10,12H,4-5,11H2,1-3H3,(H,19,20)
InChIKeyXAPILCCWQJXXAR-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.54
Rot. Bonds7

About 3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid

3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 76908507) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid
PubChem CID76908507
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCCC(C)N(CC)Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H22FNO2/c1-4-12(3)18(5-2)11-14-8-6-13(10-15(14)17)7-9-16(19)20/h6-10,12H,4-5,11H2,1-3H3,(H,19,20)
InChIKeyXAPILCCWQJXXAR-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
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-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid (CID 76908507) is 3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid is CCC(C)N(CC)Cc1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is XAPILCCWQJXXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-4-12(3)18(5-2)11-14-8-6-13(10-15(14)17)7-9-16(19)20/h6-10,12H,4-5,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid?
3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76908507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).