2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate

C9H16F3NO2 — CID 23060469

IUPAC2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate
SMILESCC(C)CCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7(2)4-3-5-13-8(14)15-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyNQJZAUDUSOQUKB-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.71
Rot. Bonds5

About 2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate

2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate (PubChem CID 23060469) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate
PubChem CID23060469
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate
SMILESCC(C)CCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7(2)4-3-5-13-8(14)15-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyNQJZAUDUSOQUKB-UHFFFAOYSA-N
XLogP2.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.71
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 2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate (CID 23060469) is 2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate is CC(C)CCCNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate?
The InChIKey is NQJZAUDUSOQUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-7(2)4-3-5-13-8(14)15-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate?
2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate has a molecular weight of 227.23 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate is sourced from PubChem (CID 23060469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).