[4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate

C17H24F3NO2 — CID 67274425

IUPAC[4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate
SMILESCCCCCCCCc1ccc(COC(N)=O)c(C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO2/c1-2-3-4-5-6-7-8-13-9-10-14(12-23-16(21)22)15(11-13)17(18,19)20/h9-11H,2-8,12H2,1H3,(H2,21,22)
InChIKeyPVZLTDFOGXOWNZ-UHFFFAOYSA-N
MW331.38 g/mol
LogP5.20
Rot. Bonds9

About [4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate

[4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate (PubChem CID 67274425) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is [4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate.

Molecular Properties

Compound Name[4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate
PubChem CID67274425
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name[4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate
SMILESCCCCCCCCc1ccc(COC(N)=O)c(C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO2/c1-2-3-4-5-6-7-8-13-9-10-14(12-23-16(21)22)15(11-13)17(18,19)20/h9-11H,2-8,12H2,1H3,(H2,21,22)
InChIKeyPVZLTDFOGXOWNZ-UHFFFAOYSA-N
XLogP5.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.38
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate?
The IUPAC name of [4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate (CID 67274425) is [4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate.
What is the SMILES notation for [4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate?
The canonical SMILES for [4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate is CCCCCCCCc1ccc(COC(N)=O)c(C(F)(F)F)c1.
What is the InChIKey of [4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate?
The InChIKey is PVZLTDFOGXOWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO2/c1-2-3-4-5-6-7-8-13-9-10-14(12-23-16(21)22)15(11-13)17(18,19)20/h9-11H,2-8,12H2,1H3,(H2,21,22).
What are the key properties of [4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate?
[4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate has a molecular weight of 331.38 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-octyl-2-(trifluoromethyl)phenyl]methyl carbamate is sourced from PubChem (CID 67274425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).