(1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate

C9H16F3NO2 — CID 139504525

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate
SMILESCCCCNC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-4-5-6-13-7(14)15-8(2,3)9(10,11)12/h4-6H2,1-3H3,(H,13,14)
InChIKeyUSQCZCPERXRUIR-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.85
Rot. Bonds4

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate (PubChem CID 139504525) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate
PubChem CID139504525
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate
SMILESCCCCNC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-4-5-6-13-7(14)15-8(2,3)9(10,11)12/h4-6H2,1-3H3,(H,13,14)
InChIKeyUSQCZCPERXRUIR-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.85
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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Related Compounds

CID 4351
CID 4351
CID 4352
CID 4352
CID 2735700
CID 2735700
CID 4271883
CID 4271883
CID 15356831
CID 15356831
CID 49757579
CID 49757579
CID 55265307
CID 55265307
CID 11309987
CID 11309987
CID 14185780
CID 14185780
CID 20709354
CID 20709354
CID 45092379
CID 45092379
CID 54592847
CID 54592847

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate (CID 139504525) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate is CCCCNC(=O)OC(C)(C)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate?
The InChIKey is USQCZCPERXRUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-4-5-6-13-7(14)15-8(2,3)9(10,11)12/h4-6H2,1-3H3,(H,13,14).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate has a molecular weight of 227.23 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-butylcarbamate is sourced from PubChem (CID 139504525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).