tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate

C9H16F3NO2 — CID 167721148

IUPACtert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
SMILESCC(N(C)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(9(10,11)12)13(5)7(14)15-8(2,3)4/h6H,1-5H3
InChIKeyHJTDIGDHFKIHKN-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.80
Rot. Bonds1

About tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate

tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate (PubChem CID 167721148) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
PubChem CID167721148
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Nametert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
SMILESCC(N(C)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(9(10,11)12)13(5)7(14)15-8(2,3)4/h6H,1-5H3
InChIKeyHJTDIGDHFKIHKN-UHFFFAOYSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
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tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
tert-butyl N-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
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methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
tert-butyl N-(4-chloro-3-oxobutan-2-yl)-N-methylcarbamate
CID 104701196
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
tert-butyl N-(1-hydroxy-4-methylpentan-3-yl)-N-methylcarbamate
CID 145146307
tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate
CID 84725208
tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate
CID 82658144
(3R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 166707254

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate (CID 167721148) is tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate is CC(N(C)C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate?
The InChIKey is HJTDIGDHFKIHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-6(9(10,11)12)13(5)7(14)15-8(2,3)4/h6H,1-5H3.
What are the key properties of tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate?
tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate has a molecular weight of 227.23 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate is sourced from PubChem (CID 167721148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).