[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium

C16H24FN2O+ — CID 9084038

IUPAC[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium
SMILESC[NH+](C)CC(C)(C)CNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O/c1-16(2,12-19(3)4)11-18-15(20)10-7-13-5-8-14(17)9-6-13/h5-10H,11-12H2,1-4H3,(H,18,20)/p+1/b10-7+
InChIKeyIWMOYACXNWHHFY-JXMROGBWSA-O
MW279.38 g/mol
LogP1.13
Rot. Bonds6

About [3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium

[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium (PubChem CID 9084038) has the molecular formula C16H24FN2O+ and a molecular weight of 279.38 g/mol. Its IUPAC name is [3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium.

Molecular Properties

Compound Name[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium
PubChem CID9084038
Molecular FormulaC16H24FN2O+
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium
SMILESC[NH+](C)CC(C)(C)CNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O/c1-16(2,12-19(3)4)11-18-15(20)10-7-13-5-8-14(17)9-6-13/h5-10H,11-12H2,1-4H3,(H,18,20)/p+1/b10-7+
InChIKeyIWMOYACXNWHHFY-JXMROGBWSA-O
XLogP1.13
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056546
(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide
CID 75407386
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932622
(E)-3-(4-aminophenyl)-N-(2,2-dimethylbutyl)prop-2-enamide
CID 103461593
N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 76988226
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 60546571
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947

Frequently Asked Questions

What is the IUPAC name of [3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium?
The IUPAC name of [3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium (CID 9084038) is [3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium.
What is the SMILES notation for [3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium?
The canonical SMILES for [3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium is C[NH+](C)CC(C)(C)CNC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium?
The InChIKey is IWMOYACXNWHHFY-JXMROGBWSA-O. The full InChI is InChI=1S/C16H23FN2O/c1-16(2,12-19(3)4)11-18-15(20)10-7-13-5-8-14(17)9-6-13/h5-10H,11-12H2,1-4H3,(H,18,20)/p+1/b10-7+.
What are the key properties of [3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium?
[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium has a molecular weight of 279.38 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium is sourced from PubChem (CID 9084038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).