tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate

C17H26F2N2O2 — CID 107242545

IUPACtert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cccc(NC(C)C(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26F2N2O2/c1-6-21(16(22)23-17(3,4)5)11-13-8-7-9-14(10-13)20-12(2)15(18)19/h7-10,12,15,20H,6,11H2,1-5H3
InChIKeyALYVLDAVTASTEL-UHFFFAOYSA-N
MW328.40 g/mol
LogP4.51
Rot. Bonds6

About tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate

tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate (PubChem CID 107242545) has the molecular formula C17H26F2N2O2 and a molecular weight of 328.40 g/mol. Its IUPAC name is tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate
PubChem CID107242545
Molecular FormulaC17H26F2N2O2
Molecular Weight328.40 g/mol
Exact Mass328.20
IUPAC Nametert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cccc(NC(C)C(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26F2N2O2/c1-6-21(16(22)23-17(3,4)5)11-13-8-7-9-14(10-13)20-12(2)15(18)19/h7-10,12,15,20H,6,11H2,1-5H3
InChIKeyALYVLDAVTASTEL-UHFFFAOYSA-N
XLogP4.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate
CID 107242553
tert-butyl N-ethyl-N-[[3-(oxetan-3-ylamino)phenyl]methyl]carbamate
CID 107242534
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate
CID 107243030
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]-N-methylcarbamate
CID 103936292
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-ethyl-N-[[2-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methyl]carbamate
CID 55700391
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
CID 142731266
tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate
CID 103388229
tert-butyl N-[(4-amino-3-chlorophenyl)methyl]-N-ethylcarbamate
CID 155923548
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide
CID 94809125

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate (CID 107242545) is tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate is CCN(Cc1cccc(NC(C)C(F)F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate?
The InChIKey is ALYVLDAVTASTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2O2/c1-6-21(16(22)23-17(3,4)5)11-13-8-7-9-14(10-13)20-12(2)15(18)19/h7-10,12,15,20H,6,11H2,1-5H3.
What are the key properties of tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate has a molecular weight of 328.40 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 107242545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).