2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol

C15H12ClF3N2O — CID 135521548

IUPAC2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1O
InChIInChI=1S/C15H12ClF3N2O/c1-9(11-4-2-3-5-14(11)22)20-21-13-8-10(15(17,18)19)6-7-12(13)16/h2-8,21-22H,1H3/b20-9+
InChIKeyDZWYDBZWEAYRBS-AWQFTUOYSA-N
MW328.72 g/mol
LogP4.90
Rot. Bonds3

About 2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol

2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol (PubChem CID 135521548) has the molecular formula C15H12ClF3N2O and a molecular weight of 328.72 g/mol. Its IUPAC name is 2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
PubChem CID135521548
Molecular FormulaC15H12ClF3N2O
Molecular Weight328.72 g/mol
Exact Mass328.06
IUPAC Name2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1O
InChIInChI=1S/C15H12ClF3N2O/c1-9(11-4-2-3-5-14(11)22)20-21-13-8-10(15(17,18)19)6-7-12(13)16/h2-8,21-22H,1H3/b20-9+
InChIKeyDZWYDBZWEAYRBS-AWQFTUOYSA-N
XLogP4.90
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol (CID 135521548) is 2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol is C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1O.
What is the InChIKey of 2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol?
The InChIKey is DZWYDBZWEAYRBS-AWQFTUOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O/c1-9(11-4-2-3-5-14(11)22)20-21-13-8-10(15(17,18)19)6-7-12(13)16/h2-8,21-22H,1H3/b20-9+.
What are the key properties of 2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol?
2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol has a molecular weight of 328.72 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 135521548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).