O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine

C23H23ClF3N3O — CID 89079070

IUPACO-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine
SMILESC=C(CC1(ON)CCCCC1)c1nc2c(Cl)cc(-c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C23H23ClF3N3O/c1-14(13-22(31-28)9-5-2-6-10-22)21-29-19-12-15(11-18(24)20(19)30-21)16-7-3-4-8-17(16)23(25,26)27/h3-4,7-8,11-12H,1-2,5-6,9-10,13,28H2,(H,29,30)
InChIKeyYUKSLDJAXZQYMA-UHFFFAOYSA-N
MW449.90 g/mol
LogP6.90
Rot. Bonds5

About O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine

O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine (PubChem CID 89079070) has the molecular formula C23H23ClF3N3O and a molecular weight of 449.90 g/mol. Its IUPAC name is O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine.

Molecular Properties

Compound NameO-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine
PubChem CID89079070
Molecular FormulaC23H23ClF3N3O
Molecular Weight449.90 g/mol
Exact Mass449.15
IUPAC NameO-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine
SMILESC=C(CC1(ON)CCCCC1)c1nc2c(Cl)cc(-c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C23H23ClF3N3O/c1-14(13-22(31-28)9-5-2-6-10-22)21-29-19-12-15(11-18(24)20(19)30-21)16-7-3-4-8-17(16)23(25,26)27/h3-4,7-8,11-12H,1-2,5-6,9-10,13,28H2,(H,29,30)
InChIKeyYUKSLDJAXZQYMA-UHFFFAOYSA-N
XLogP6.90
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.90
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine?
The IUPAC name of O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine (CID 89079070) is O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine.
What is the SMILES notation for O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine?
The canonical SMILES for O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine is C=C(CC1(ON)CCCCC1)c1nc2c(Cl)cc(-c3ccccc3C(F)(F)F)cc2[nH]1.
What is the InChIKey of O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine?
The InChIKey is YUKSLDJAXZQYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O/c1-14(13-22(31-28)9-5-2-6-10-22)21-29-19-12-15(11-18(24)20(19)30-21)16-7-3-4-8-17(16)23(25,26)27/h3-4,7-8,11-12H,1-2,5-6,9-10,13,28H2,(H,29,30).
What are the key properties of O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine?
O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine has a molecular weight of 449.90 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-[2-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]prop-2-enyl]cyclohexyl]hydroxylamine is sourced from PubChem (CID 89079070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).