N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide

C19H18F4N4O — CID 18770642

IUPACN-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)C(NC(=O)c1ccc(F)c(C(F)(F)F)c1)n1nnc2ccccc21
InChIInChI=1S/C19H18F4N4O/c1-18(2,3)17(27-15-7-5-4-6-14(15)25-26-27)24-16(28)11-8-9-13(20)12(10-11)19(21,22)23/h4-10,17H,1-3H3,(H,24,28)
InChIKeyVGFFVRDKCALZJW-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.56
Rot. Bonds3

About N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 18770642) has the molecular formula C19H18F4N4O and a molecular weight of 394.37 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID18770642
Molecular FormulaC19H18F4N4O
Molecular Weight394.37 g/mol
Exact Mass394.14
IUPAC NameN-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)C(NC(=O)c1ccc(F)c(C(F)(F)F)c1)n1nnc2ccccc21
InChIInChI=1S/C19H18F4N4O/c1-18(2,3)17(27-15-7-5-4-6-14(15)25-26-27)24-16(28)11-8-9-13(20)12(10-11)19(21,22)23/h4-10,17H,1-3H3,(H,24,28)
InChIKeyVGFFVRDKCALZJW-UHFFFAOYSA-N
XLogP4.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 18770642) is N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide is CC(C)(C)C(NC(=O)c1ccc(F)c(C(F)(F)F)c1)n1nnc2ccccc21.
What is the InChIKey of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is VGFFVRDKCALZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O/c1-18(2,3)17(27-15-7-5-4-6-14(15)25-26-27)24-16(28)11-8-9-13(20)12(10-11)19(21,22)23/h4-10,17H,1-3H3,(H,24,28).
What are the key properties of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 394.37 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18770642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).