[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid

C17H16F3N3O3 — CID 87650476

IUPAC[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESN/C(=N\O)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)O)cc1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)14-7-3-12(4-8-14)10-23(16(24)25)9-11-1-5-13(6-2-11)15(21)22-26/h1-8,26H,9-10H2,(H2,21,22)(H,24,25)
InChIKeyLJJYQNOJOLFFIK-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.48
Rot. Bonds5

About [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid

[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid (PubChem CID 87650476) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid.

Molecular Properties

Compound Name[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid
PubChem CID87650476
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESN/C(=N\O)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)O)cc1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)14-7-3-12(4-8-14)10-23(16(24)25)9-11-1-5-13(6-2-11)15(21)22-26/h1-8,26H,9-10H2,(H2,21,22)(H,24,25)
InChIKeyLJJYQNOJOLFFIK-UHFFFAOYSA-N
XLogP3.48
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid?
The IUPAC name of [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid (CID 87650476) is [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid.
What is the SMILES notation for [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid?
The canonical SMILES for [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid is N/C(=N\O)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)O)cc1.
What is the InChIKey of [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid?
The InChIKey is LJJYQNOJOLFFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-17(19,20)14-7-3-12(4-8-14)10-23(16(24)25)9-11-1-5-13(6-2-11)15(21)22-26/h1-8,26H,9-10H2,(H2,21,22)(H,24,25).
What are the key properties of [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid?
[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid has a molecular weight of 367.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 87650476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).