[2-(trifluoromethyl)phenyl]methylidenecarbamic acid

C9H6F3NO2 — CID 68646475

IUPAC[2-(trifluoromethyl)phenyl]methylidenecarbamic acid
SMILESO=C(O)N=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)7-4-2-1-3-6(7)5-13-8(14)15/h1-5H,(H,14,15)
InChIKeyLCSLRTWDMIVXEZ-UHFFFAOYSA-N
MW217.15 g/mol
LogP2.80
Rot. Bonds1

About [2-(trifluoromethyl)phenyl]methylidenecarbamic acid

[2-(trifluoromethyl)phenyl]methylidenecarbamic acid (PubChem CID 68646475) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methylidenecarbamic acid.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methylidenecarbamic acid
PubChem CID68646475
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name[2-(trifluoromethyl)phenyl]methylidenecarbamic acid
SMILESO=C(O)N=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)7-4-2-1-3-6(7)5-13-8(14)15/h1-5H,(H,14,15)
InChIKeyLCSLRTWDMIVXEZ-UHFFFAOYSA-N
XLogP2.80
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methylidenecarbamic acid?
The IUPAC name of [2-(trifluoromethyl)phenyl]methylidenecarbamic acid (CID 68646475) is [2-(trifluoromethyl)phenyl]methylidenecarbamic acid.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methylidenecarbamic acid?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methylidenecarbamic acid is O=C(O)N=Cc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methylidenecarbamic acid?
The InChIKey is LCSLRTWDMIVXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)7-4-2-1-3-6(7)5-13-8(14)15/h1-5H,(H,14,15).
What are the key properties of [2-(trifluoromethyl)phenyl]methylidenecarbamic acid?
[2-(trifluoromethyl)phenyl]methylidenecarbamic acid has a molecular weight of 217.15 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methylidenecarbamic acid is sourced from PubChem (CID 68646475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).