N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide

C17H13Cl2F3N4O — CID 18770736

IUPACN-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide
SMILESCC(Cl)(Cl)C(NC(=O)c1ccc(C(F)(F)F)cc1)n1nnc2ccccc21
InChIInChI=1S/C17H13Cl2F3N4O/c1-16(18,19)15(26-13-5-3-2-4-12(13)24-25-26)23-14(27)10-6-8-11(9-7-10)17(20,21)22/h2-9,15H,1H3,(H,23,27)
InChIKeyRPHLYNNJTOQPMM-UHFFFAOYSA-N
MW417.22 g/mol
LogP4.57
Rot. Bonds4

About N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide

N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide (PubChem CID 18770736) has the molecular formula C17H13Cl2F3N4O and a molecular weight of 417.22 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide
PubChem CID18770736
Molecular FormulaC17H13Cl2F3N4O
Molecular Weight417.22 g/mol
Exact Mass416.04
IUPAC NameN-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide
SMILESCC(Cl)(Cl)C(NC(=O)c1ccc(C(F)(F)F)cc1)n1nnc2ccccc21
InChIInChI=1S/C17H13Cl2F3N4O/c1-16(18,19)15(26-13-5-3-2-4-12(13)24-25-26)23-14(27)10-6-8-11(9-7-10)17(20,21)22/h2-9,15H,1H3,(H,23,27)
InChIKeyRPHLYNNJTOQPMM-UHFFFAOYSA-N
XLogP4.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide (CID 18770736) is N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide is CC(Cl)(Cl)C(NC(=O)c1ccc(C(F)(F)F)cc1)n1nnc2ccccc21.
What is the InChIKey of N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide?
The InChIKey is RPHLYNNJTOQPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N4O/c1-16(18,19)15(26-13-5-3-2-4-12(13)24-25-26)23-14(27)10-6-8-11(9-7-10)17(20,21)22/h2-9,15H,1H3,(H,23,27).
What are the key properties of N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide?
N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]-4-(trifluoromethyl)benzamide has a molecular weight of 417.22 g/mol, XLogP of 4.57, 4 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-dichloropropyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 18770736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).