N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride

C21H20ClF3N2O — CID 102194055

IUPACN'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride
SMILESO=C(c1ccc(C(F)(F)F)cc1)N(/C(Cl)=N/C1CCCCC1)c1ccccc1
InChIInChI=1S/C21H20ClF3N2O/c22-20(26-17-7-3-1-4-8-17)27(18-9-5-2-6-10-18)19(28)15-11-13-16(14-12-15)21(23,24)25/h2,5-6,9-14,17H,1,3-4,7-8H2/b26-20+
InChIKeyWJVRPMMAQUPVSK-LHLOQNFPSA-N
MW408.85 g/mol
LogP6.28
Rot. Bonds3

About N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride

N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride (PubChem CID 102194055) has the molecular formula C21H20ClF3N2O and a molecular weight of 408.85 g/mol. Its IUPAC name is N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride
PubChem CID102194055
Molecular FormulaC21H20ClF3N2O
Molecular Weight408.85 g/mol
Exact Mass408.12
IUPAC NameN'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride
SMILESO=C(c1ccc(C(F)(F)F)cc1)N(/C(Cl)=N/C1CCCCC1)c1ccccc1
InChIInChI=1S/C21H20ClF3N2O/c22-20(26-17-7-3-1-4-8-17)27(18-9-5-2-6-10-18)19(28)15-11-13-16(14-12-15)21(23,24)25/h2,5-6,9-14,17H,1,3-4,7-8H2/b26-20+
InChIKeyWJVRPMMAQUPVSK-LHLOQNFPSA-N
XLogP6.28
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.85
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride?
The IUPAC name of N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride (CID 102194055) is N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride.
What is the SMILES notation for N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride?
The canonical SMILES for N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride is O=C(c1ccc(C(F)(F)F)cc1)N(/C(Cl)=N/C1CCCCC1)c1ccccc1.
What is the InChIKey of N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride?
The InChIKey is WJVRPMMAQUPVSK-LHLOQNFPSA-N. The full InChI is InChI=1S/C21H20ClF3N2O/c22-20(26-17-7-3-1-4-8-17)27(18-9-5-2-6-10-18)19(28)15-11-13-16(14-12-15)21(23,24)25/h2,5-6,9-14,17H,1,3-4,7-8H2/b26-20+.
What are the key properties of N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride?
N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride has a molecular weight of 408.85 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride is sourced from PubChem (CID 102194055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).