N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C15H18F3N3O — CID 134402528

IUPACN-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCC(C)(C)CCNC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C15H18F3N3O/c1-13(2,3)8-9-19-12(22)10-4-6-11(7-5-10)14(20-21-14)15(16,17)18/h4-7H,8-9H2,1-3H3,(H,19,22)
InChIKeyIDQFPVIMGFIDPN-UHFFFAOYSA-N
MW313.32 g/mol
LogP4.03
Rot. Bonds4

About N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 134402528) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
PubChem CID134402528
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC NameN-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCC(C)(C)CCNC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C15H18F3N3O/c1-13(2,3)8-9-19-12(22)10-4-6-11(7-5-10)14(20-21-14)15(16,17)18/h4-7H,8-9H2,1-3H3,(H,19,22)
InChIKeyIDQFPVIMGFIDPN-UHFFFAOYSA-N
XLogP4.03
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide
CID 134402527
4-(3,3-dimethylbutylcarbamoyl)benzoic acid
CID 113227854
N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 68891384
N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 102182224
N-(3,3-dimethylbutyl)-4-fluoro-3-methylbenzamide
CID 115611491
N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
CID 25125996
N-(3,3-dimethylbutyl)-4-(4-propylphenyl)benzamide
CID 21361632
2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 103754460
N-(3,3-dimethylbutyl)-4-indol-1-ylbenzamide
CID 11023651
4-(3,3-dimethylbutylamino)-N-prop-2-enylbenzamide
CID 55156001
tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate
CID 167856207
N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide
CID 110617789

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The IUPAC name of N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 134402528) is N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CC(C)(C)CCNC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The InChIKey is IDQFPVIMGFIDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-13(2,3)8-9-19-12(22)10-4-6-11(7-5-10)14(20-21-14)15(16,17)18/h4-7H,8-9H2,1-3H3,(H,19,22).
What are the key properties of N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 313.32 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 134402528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).