2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate

C9H16F3NO2 — CID 61066672

IUPAC2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate
SMILESCC(C)CCN(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7(2)4-5-13(3)8(14)15-6-9(10,11)12/h7H,4-6H2,1-3H3
InChIKeyLZQIHSYAXQHUCB-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.66
Rot. Bonds4

About 2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate

2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate (PubChem CID 61066672) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate
PubChem CID61066672
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate
SMILESCC(C)CCN(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7(2)4-5-13(3)8(14)15-6-9(10,11)12/h7H,4-6H2,1-3H3
InChIKeyLZQIHSYAXQHUCB-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoroethyl N-(2-hydroxyethyl)-N-methylcarbamate
CID 65169047
ethane;ethyl N-methyl-N-(3-methylbutyl)carbamate
CID 168940776
2,2,2-trifluoroethyl N-methyl-N-(2-methylsulfanylethyl)carbamate
CID 112698304
2,2,2-trifluoroethyl N-(2-ethoxyethyl)-N-methylcarbamate
CID 81073715
tert-butyl N-methyl-N-(3-methylbutyl)carbamate;propane
CID 163221568
2,2,2-trifluoroethyl N-[2-(diethylamino)-2-oxoethyl]-N-methylcarbamate
CID 65173475
2,2,2-trifluoroethyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 112692293
2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate
CID 65168993
N-(3-amino-4-methylpentyl)-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103807711
2,2,2-trifluoroethyl N-benzyl-N-methylcarbamate
CID 65173330
2,2,2-trifluoroethyl N-cyclopropyl-N-methylcarbamate
CID 62068097
2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate
CID 106441648

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate (CID 61066672) is 2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate is CC(C)CCN(C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate?
The InChIKey is LZQIHSYAXQHUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-7(2)4-5-13(3)8(14)15-6-9(10,11)12/h7H,4-6H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate?
2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate has a molecular weight of 227.23 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-methyl-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 61066672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).