ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide

C25H40F3NO3 — CID 161362380

IUPACethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide
SMILESCC(CCc1ccc(CCCCCCCCCC(F)(F)F)cc1)C(N)=O.CCOC(C)=O
InChIInChI=1S/C21H32F3NO.C4H8O2/c1-17(20(25)26)10-11-19-14-12-18(13-15-19)9-7-5-3-2-4-6-8-16-21(22,23)24;1-3-6-4(2)5/h12-15,17H,2-11,16H2,1H3,(H2,25,26);3H2,1-2H3
InChIKeyVPIVZSVHCGWTHM-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.54
Rot. Bonds14

About ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide

ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide (PubChem CID 161362380) has the molecular formula C25H40F3NO3 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide.

Molecular Properties

Compound Nameethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide
PubChem CID161362380
Molecular FormulaC25H40F3NO3
Molecular Weight459.59 g/mol
Exact Mass459.30
IUPAC Nameethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide
SMILESCC(CCc1ccc(CCCCCCCCCC(F)(F)F)cc1)C(N)=O.CCOC(C)=O
InChIInChI=1S/C21H32F3NO.C4H8O2/c1-17(20(25)26)10-11-19-14-12-18(13-15-19)9-7-5-3-2-4-6-8-16-21(22,23)24;1-3-6-4(2)5/h12-15,17H,2-11,16H2,1H3,(H2,25,26);3H2,1-2H3
InChIKeyVPIVZSVHCGWTHM-UHFFFAOYSA-N
XLogP6.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide?
The IUPAC name of ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide (CID 161362380) is ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide.
What is the SMILES notation for ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide?
The canonical SMILES for ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide is CC(CCc1ccc(CCCCCCCCCC(F)(F)F)cc1)C(N)=O.CCOC(C)=O.
What is the InChIKey of ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide?
The InChIKey is VPIVZSVHCGWTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3NO.C4H8O2/c1-17(20(25)26)10-11-19-14-12-18(13-15-19)9-7-5-3-2-4-6-8-16-21(22,23)24;1-3-6-4(2)5/h12-15,17H,2-11,16H2,1H3,(H2,25,26);3H2,1-2H3.
What are the key properties of ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide?
ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide has a molecular weight of 459.59 g/mol, XLogP of 6.54, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide is sourced from PubChem (CID 161362380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).