(1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate

C8H14Cl3NO2 — CID 159172104

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate
SMILESCCCNC(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H14Cl3NO2/c1-4-5-12-6(13)14-7(2,3)8(9,10)11/h4-5H2,1-3H3,(H,12,13)
InChIKeyANUIFHGORDNHOA-UHFFFAOYSA-N
MW262.56 g/mol
LogP3.27
Rot. Bonds3

About (1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate

(1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate (PubChem CID 159172104) has the molecular formula C8H14Cl3NO2 and a molecular weight of 262.56 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate
PubChem CID159172104
Molecular FormulaC8H14Cl3NO2
Molecular Weight262.56 g/mol
Exact Mass261.01
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate
SMILESCCCNC(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H14Cl3NO2/c1-4-5-12-6(13)14-7(2,3)8(9,10)11/h4-5H2,1-3H3,(H,12,13)
InChIKeyANUIFHGORDNHOA-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-(propylcarbamoyloxy)-2-(propylcarbamoyloxymethyl)propyl] N-propylcarbamate
CID 126540668
(1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate
CID 58798525
(3-hydroxy-2,2-dimethylpropyl) N-propylcarbamate
CID 54453185
methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate
CID 86303559
tert-butyl N-[2-(propylamino)ethyl]carbamate
CID 14925149
silyl N-propylcarbamate
CID 174599243
ethyl N-propylcarbamate
CID 12199
3,3-dimethylbutyl N-propylcarbamate
CID 153156945
tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate
CID 112688730
tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate
CID 112688734

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate (CID 159172104) is (1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate.
What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate is CCCNC(=O)OC(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate?
The InChIKey is ANUIFHGORDNHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl3NO2/c1-4-5-12-6(13)14-7(2,3)8(9,10)11/h4-5H2,1-3H3,(H,12,13).
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate?
(1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate has a molecular weight of 262.56 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate is sourced from PubChem (CID 159172104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).