2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide

C14H18F3N3O2 — CID 146250243

IUPAC2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide
SMILESCCC(C)[C@H](NC(=O)C(F)(F)F)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H18F3N3O2/c1-3-8(2)11(19-13(21)14(15,16)17)9-4-6-10(7-5-9)12(18)20-22/h4-8,11,22H,3H2,1-2H3,(H2,18,20)(H,19,21)/t8?,11-/m0/s1
InChIKeyMODOERWMHMMUIR-LYNSQETBSA-N
MW317.31 g/mol
LogP2.55
Rot. Bonds5

About 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide

2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide (PubChem CID 146250243) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide
PubChem CID146250243
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide
SMILESCCC(C)[C@H](NC(=O)C(F)(F)F)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H18F3N3O2/c1-3-8(2)11(19-13(21)14(15,16)17)9-4-6-10(7-5-9)12(18)20-22/h4-8,11,22H,3H2,1-2H3,(H2,18,20)(H,19,21)/t8?,11-/m0/s1
InChIKeyMODOERWMHMMUIR-LYNSQETBSA-N
XLogP2.55
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]but-2-enamide
CID 45781322
N-[(1R)-1-[4-(Trifluoromethyl)phenyl]ethyl]acetamide
CID 11128137
N-(1-(4-(trifluoromethyl)phenyl)ethyl)propionamide
CID 45811277
N-[3,3,3-trifluoro-1-(4-methylphenyl)propyl]acetamide
CID 78324510
N-(3,3,3-trifluoro-2-methyl-1-phenylpropyl)acetamide
CID 138974878
N-[2,2-difluoro-1-(4-methylphenyl)ethyl]acetamide
CID 15352589
N-[(1R,2S)-1-Phenyl-2-methyl-3,3,3-trifluoropropyl]acetamide
CID 102201768
N-[2,2-difluoro-1-(4-methylphenyl)propyl]propanamide
CID 134937926
N-[2,2-difluoro-1-(4-methylphenyl)propyl]acetamide
CID 134986431
N-[2,2-difluoro-1-(4-methylphenyl)ethyl]propanamide
CID 134986592
[(Z)-[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] N-ethylcarbamate
CID 6174918
N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide
CID 9645698

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide (CID 146250243) is 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide is CCC(C)[C@H](NC(=O)C(F)(F)F)c1ccc(/C(N)=N/O)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide?
The InChIKey is MODOERWMHMMUIR-LYNSQETBSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-3-8(2)11(19-13(21)14(15,16)17)9-4-6-10(7-5-9)12(18)20-22/h4-8,11,22H,3H2,1-2H3,(H2,18,20)(H,19,21)/t8?,11-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide?
2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide has a molecular weight of 317.31 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide is sourced from PubChem (CID 146250243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).