N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide

C14H15F3N2O — CID 146250240

IUPACN-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide
SMILESCCC(C)[C@H](NC(=O)C(F)(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C14H15F3N2O/c1-3-9(2)12(19-13(20)14(15,16)17)11-6-4-10(8-18)5-7-11/h4-7,9,12H,3H2,1-2H3,(H,19,20)/t9?,12-/m0/s1
InChIKeyJXEXFOWERYZOFV-ACGXKRRESA-N
MW284.28 g/mol
LogP3.32
Rot. Bonds4

About N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide

N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide (PubChem CID 146250240) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide
PubChem CID146250240
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC NameN-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide
SMILESCCC(C)[C@H](NC(=O)C(F)(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C14H15F3N2O/c1-3-9(2)12(19-13(20)14(15,16)17)11-6-4-10(8-18)5-7-11/h4-7,9,12H,3H2,1-2H3,(H,19,20)/t9?,12-/m0/s1
InChIKeyJXEXFOWERYZOFV-ACGXKRRESA-N
XLogP3.32
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide
CID 87226654
(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 79024420
N-[1-(4-cyanophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958173
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
4-cyano-N-[1-(4-ethylphenyl)-2-methylpropyl]benzamide
CID 17444680
4-(3-oxopentan-2-yl)benzonitrile
CID 137429446
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171238868
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide (CID 146250240) is N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide is CCC(C)[C@H](NC(=O)C(F)(F)F)c1ccc(C#N)cc1.
What is the InChIKey of N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide?
The InChIKey is JXEXFOWERYZOFV-ACGXKRRESA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-3-9(2)12(19-13(20)14(15,16)17)11-6-4-10(8-18)5-7-11/h4-7,9,12H,3H2,1-2H3,(H,19,20)/t9?,12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide?
N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide has a molecular weight of 284.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 146250240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).