4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide

C17H16BrF3N2 — CID 142891407

IUPAC4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(Br)cc1)N(c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C17H16BrF3N2/c1-11(2)23(16(22)12-6-8-14(18)9-7-12)15-5-3-4-13(10-15)17(19,20)21/h3-11,22H,1-2H3/b22-16+
InChIKeyYBAHPDLKAYNTOE-CJLVFECKSA-N
MW385.23 g/mol
LogP5.71
Rot. Bonds3

About 4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide

4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide (PubChem CID 142891407) has the molecular formula C17H16BrF3N2 and a molecular weight of 385.23 g/mol. Its IUPAC name is 4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
PubChem CID142891407
Molecular FormulaC17H16BrF3N2
Molecular Weight385.23 g/mol
Exact Mass384.04
IUPAC Name4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(Br)cc1)N(c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C17H16BrF3N2/c1-11(2)23(16(22)12-6-8-14(18)9-7-12)15-5-3-4-13(10-15)17(19,20)21/h3-11,22H,1-2H3/b22-16+
InChIKeyYBAHPDLKAYNTOE-CJLVFECKSA-N
XLogP5.71
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.23
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide?
The IUPAC name of 4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide (CID 142891407) is 4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide?
The canonical SMILES for 4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide is [H]/N=C(\c1ccc(Br)cc1)N(c1cccc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of 4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide?
The InChIKey is YBAHPDLKAYNTOE-CJLVFECKSA-N. The full InChI is InChI=1S/C17H16BrF3N2/c1-11(2)23(16(22)12-6-8-14(18)9-7-12)15-5-3-4-13(10-15)17(19,20)21/h3-11,22H,1-2H3/b22-16+.
What are the key properties of 4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide?
4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide has a molecular weight of 385.23 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 142891407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).