(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide

C14H13F6N3O — CID 11268213

IUPAC(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
SMILESC[C@@H](C(N)=O)N(CCC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F6N3O/c1-8(12(22)24)23(5-4-13(15,16)17)10-3-2-9(7-21)11(6-10)14(18,19)20/h2-3,6,8H,4-5H2,1H3,(H2,22,24)/t8-/m0/s1
InChIKeyUHCVVHRKOPNPLW-QMMMGPOBSA-N
MW353.27 g/mol
LogP3.21
Rot. Bonds5

About (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide

(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide (PubChem CID 11268213) has the molecular formula C14H13F6N3O and a molecular weight of 353.27 g/mol. Its IUPAC name is (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
PubChem CID11268213
Molecular FormulaC14H13F6N3O
Molecular Weight353.27 g/mol
Exact Mass353.10
IUPAC Name(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
SMILESC[C@@H](C(N)=O)N(CCC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F6N3O/c1-8(12(22)24)23(5-4-13(15,16)17)10-3-2-9(7-21)11(6-10)14(18,19)20/h2-3,6,8H,4-5H2,1H3,(H2,22,24)/t8-/m0/s1
InChIKeyUHCVVHRKOPNPLW-QMMMGPOBSA-N
XLogP3.21
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide
CID 87746566
methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
CID 11772599
(2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide
CID 87746078
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid
CID 87696939
tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate
CID 11749814
2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate
CID 87235668
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 59776790
(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 68583815
2-[4-cyano-N-(furan-2-ylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 11959900
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-N,N-dimethylpropanamide
CID 87696705
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide?
The IUPAC name of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide (CID 11268213) is (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide.
What is the SMILES notation for (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide?
The canonical SMILES for (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide is C[C@@H](C(N)=O)N(CCC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide?
The InChIKey is UHCVVHRKOPNPLW-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13F6N3O/c1-8(12(22)24)23(5-4-13(15,16)17)10-3-2-9(7-21)11(6-10)14(18,19)20/h2-3,6,8H,4-5H2,1H3,(H2,22,24)/t8-/m0/s1.
What are the key properties of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide?
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide has a molecular weight of 353.27 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide is sourced from PubChem (CID 11268213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).