N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

C14H15F3N2O2 — CID 95284035

IUPACN-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCC[C@@H](C#N)NC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O2/c1-2-3-11(9-18)19-13(20)8-10-4-6-12(7-5-10)21-14(15,16)17/h4-7,11H,2-3,8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyHUUHIEUKEAGBJX-NSHDSACASA-N
MW300.28 g/mol
LogP2.94
Rot. Bonds6

About N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 95284035) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID95284035
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC NameN-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCC[C@@H](C#N)NC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O2/c1-2-3-11(9-18)19-13(20)8-10-4-6-12(7-5-10)21-14(15,16)17/h4-7,11H,2-3,8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyHUUHIEUKEAGBJX-NSHDSACASA-N
XLogP2.94
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-cyanopropyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 95292371
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
N-(1-cyanobutyl)-2-(2-methylphenyl)acetamide
CID 61119098
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea
CID 47384187
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872
N-(1-cyano-3-methylbutyl)-2-(4-methoxyphenyl)acetamide
CID 112511596
2-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258868
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 103446982

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 95284035) is N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is CCC[C@@H](C#N)NC(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is HUUHIEUKEAGBJX-NSHDSACASA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-2-3-11(9-18)19-13(20)8-10-4-6-12(7-5-10)21-14(15,16)17/h4-7,11H,2-3,8H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 300.28 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 95284035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).