N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide

C13H12F6N4O — CID 74080724

IUPACN-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide
SMILESCC(N=[N+]=[N-])C(C)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F6N4O/c1-6(7(2)22-23-20)21-11(24)8-3-9(12(14,15)16)5-10(4-8)13(17,18)19/h3-7H,1-2H3,(H,21,24)
InChIKeyNITYQUMEIGERSO-UHFFFAOYSA-N
MW354.25 g/mol
LogP4.54
Rot. Bonds4

About N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide

N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 74080724) has the molecular formula C13H12F6N4O and a molecular weight of 354.25 g/mol. Its IUPAC name is N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID74080724
Molecular FormulaC13H12F6N4O
Molecular Weight354.25 g/mol
Exact Mass354.09
IUPAC NameN-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide
SMILESCC(N=[N+]=[N-])C(C)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F6N4O/c1-6(7(2)22-23-20)21-11(24)8-3-9(12(14,15)16)5-10(4-8)13(17,18)19/h3-7H,1-2H3,(H,21,24)
InChIKeyNITYQUMEIGERSO-UHFFFAOYSA-N
XLogP4.54
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 52771706
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate
CID 112791620
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide
CID 171390349
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene
CID 113461248
N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 129289013
N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 7309342
N-[(2S)-2-(diethylamino)propyl]-3,5-bis(trifluoromethyl)benzamide
CID 52585751
N-[1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-3,5-bis(trifluoromethyl)benzamide
CID 87384322
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium
CID 162539902
3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide
CID 163362848
3-methyl-N-propyl-5-(trifluoromethyl)benzamide
CID 71119889

Frequently Asked Questions

What is the IUPAC name of N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide (CID 74080724) is N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide is CC(N=[N+]=[N-])C(C)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is NITYQUMEIGERSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6N4O/c1-6(7(2)22-23-20)21-11(24)8-3-9(12(14,15)16)5-10(4-8)13(17,18)19/h3-7H,1-2H3,(H,21,24).
What are the key properties of N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide?
N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 354.25 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 74080724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).