2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide

C18H21F6N3O — CID 11960282

IUPAC2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide
SMILESCCCCC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H21F6N3O/c1-4-5-6-15(16(28)26(2)3)27(11-17(19,20)21)13-8-7-12(10-25)14(9-13)18(22,23)24/h7-9,15H,4-6,11H2,1-3H3
InChIKeyQZSQBHMMVQOBMB-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.59
Rot. Bonds7

About 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide

2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide (PubChem CID 11960282) has the molecular formula C18H21F6N3O and a molecular weight of 409.37 g/mol. Its IUPAC name is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide.

Molecular Properties

Compound Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide
PubChem CID11960282
Molecular FormulaC18H21F6N3O
Molecular Weight409.37 g/mol
Exact Mass409.16
IUPAC Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide
SMILESCCCCC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H21F6N3O/c1-4-5-6-15(16(28)26(2)3)27(11-17(19,20)21)13-8-7-12(10-25)14(9-13)18(22,23)24/h7-9,15H,4-6,11H2,1-3H3
InChIKeyQZSQBHMMVQOBMB-UHFFFAOYSA-N
XLogP4.59
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 11472813
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CID 45272032
CID 45272032
CID 44265850
CID 44265850
CID 44265872
CID 44265872
CID 46889900
CID 46889900
CID 44279845
CID 44279845
CID 63904584
CID 63904584
CID 72869748
CID 72869748
CID 16756632
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CID 65483186
CID 65483186

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide?
The IUPAC name of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide (CID 11960282) is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide.
What is the SMILES notation for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide?
The canonical SMILES for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide is CCCCC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide?
The InChIKey is QZSQBHMMVQOBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6N3O/c1-4-5-6-15(16(28)26(2)3)27(11-17(19,20)21)13-8-7-12(10-25)14(9-13)18(22,23)24/h7-9,15H,4-6,11H2,1-3H3.
What are the key properties of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide?
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide has a molecular weight of 409.37 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylhexanamide is sourced from PubChem (CID 11960282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).