4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate

C9H10F3NO2 — CID 21354768

IUPAC4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)OCC#CC(F)(F)F)CC1
InChIInChI=1S/C9H10F3NO2/c1-8(4-5-8)13-7(14)15-6-2-3-9(10,11)12/h4-6H2,1H3,(H,13,14)
InChIKeyGVZXKBVETSCUSF-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.83
Rot. Bonds2

About 4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate

4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate (PubChem CID 21354768) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate
PubChem CID21354768
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)OCC#CC(F)(F)F)CC1
InChIInChI=1S/C9H10F3NO2/c1-8(4-5-8)13-7(14)15-6-2-3-9(10,11)12/h4-6H2,1H3,(H,13,14)
InChIKeyGVZXKBVETSCUSF-UHFFFAOYSA-N
XLogP1.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate?
The IUPAC name of 4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate (CID 21354768) is 4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for 4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for 4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)OCC#CC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate?
The InChIKey is GVZXKBVETSCUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-8(4-5-8)13-7(14)15-6-2-3-9(10,11)12/h4-6H2,1H3,(H,13,14).
What are the key properties of 4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate?
4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate has a molecular weight of 221.18 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-ynyl N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 21354768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).