ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide

C28H40F2N2O2 — CID 178056928

IUPACethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide
SMILESC=C(F)C(=O)Nc1cccc(C(C)C)c1.C=CC(=O)Nc1cccc(F)c1C(C)C.CC.CC
InChIInChI=1S/2C12H14FNO.2C2H6/c1-8(2)10-5-4-6-11(7-10)14-12(15)9(3)13;1-4-11(15)14-10-7-5-6-9(13)12(10)8(2)3;2*1-2/h4-8H,3H2,1-2H3,(H,14,15);4-8H,1H2,2-3H3,(H,14,15);2*1-2H3
InChIKeyMTLUQXUWRKPUSO-UHFFFAOYSA-N
MW474.64 g/mol
LogP8.36
Rot. Bonds6

About ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide

ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide (PubChem CID 178056928) has the molecular formula C28H40F2N2O2 and a molecular weight of 474.64 g/mol. Its IUPAC name is ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Nameethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide
PubChem CID178056928
Molecular FormulaC28H40F2N2O2
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Nameethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide
SMILESC=C(F)C(=O)Nc1cccc(C(C)C)c1.C=CC(=O)Nc1cccc(F)c1C(C)C.CC.CC
InChIInChI=1S/2C12H14FNO.2C2H6/c1-8(2)10-5-4-6-11(7-10)14-12(15)9(3)13;1-4-11(15)14-10-7-5-6-9(13)12(10)8(2)3;2*1-2/h4-8H,3H2,1-2H3,(H,14,15);4-8H,1H2,2-3H3,(H,14,15);2*1-2H3
InChIKeyMTLUQXUWRKPUSO-UHFFFAOYSA-N
XLogP8.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methyl-2-propan-2-ylphenyl)prop-2-enamide
CID 177272489
(E)-2-methyl-N-(3-propan-2-ylphenyl)but-2-enamide
CID 142547817
N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide
CID 166412002
1-(2-fluorophenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365175
N-[3-[hydroxy(phenyl)methyl]phenyl]prop-2-enamide
CID 139541646
N-[3-[1-(2-fluoroanilino)ethyl]phenyl]acetamide
CID 43201351
N-(2-propan-2-ylphenyl)prop-2-enamide
CID 23202677
3-fluoro-2-hydrazinyl-N-(3-propan-2-ylphenyl)benzamide
CID 62661688
(2R)-2-amino-3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 28973657
2-fluoro-4-hydroxy-N-(3-propan-2-ylphenyl)benzamide
CID 103939983
4-chloro-2-fluoro-N-(3-propan-2-ylphenyl)benzamide
CID 27162860
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]benzamide
CID 43005455

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide (CID 178056928) is ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide is C=C(F)C(=O)Nc1cccc(C(C)C)c1.C=CC(=O)Nc1cccc(F)c1C(C)C.CC.CC.
What is the InChIKey of ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is MTLUQXUWRKPUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14FNO.2C2H6/c1-8(2)10-5-4-6-11(7-10)14-12(15)9(3)13;1-4-11(15)14-10-7-5-6-9(13)12(10)8(2)3;2*1-2/h4-8H,3H2,1-2H3,(H,14,15);4-8H,1H2,2-3H3,(H,14,15);2*1-2H3.
What are the key properties of ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide?
ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 474.64 g/mol, XLogP of 8.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 178056928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).