tert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium

C14H22F2NO+ — CID 151476109

IUPACtert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium
SMILESCc1cc(C[NH2+]C(C)(C)C)cc(OCC(F)F)c1
InChIInChI=1S/C14H21F2NO/c1-10-5-11(8-17-14(2,3)4)7-12(6-10)18-9-13(15)16/h5-7,13,17H,8-9H2,1-4H3/p+1
InChIKeyPLMDTVWRNRBAFN-UHFFFAOYSA-O
MW258.33 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium

tert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium (PubChem CID 151476109) has the molecular formula C14H22F2NO+ and a molecular weight of 258.33 g/mol. Its IUPAC name is tert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium.

Molecular Properties

Compound Nametert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium
PubChem CID151476109
Molecular FormulaC14H22F2NO+
Molecular Weight258.33 g/mol
Exact Mass258.17
IUPAC Nametert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium
SMILESCc1cc(C[NH2+]C(C)(C)C)cc(OCC(F)F)c1
InChIInChI=1S/C14H21F2NO/c1-10-5-11(8-17-14(2,3)4)7-12(6-10)18-9-13(15)16/h5-7,13,17H,8-9H2,1-4H3/p+1
InChIKeyPLMDTVWRNRBAFN-UHFFFAOYSA-O
XLogP2.50
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[3-[(2R)-3-amino-2-fluoropropoxy]-5-methylphenyl]methanol
CID 118527436
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene
CID 65014860
3-bromo-5-(2,2-difluoroethoxy)-2-methylpyridine
CID 163242204
tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate
CID 70899434
1-[2,2-difluoroethyl(methyl)amino]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 110936185
3-tert-butyl-5-(2,2-difluoroethoxy)pyridine
CID 167245615
N-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]-2-(2-oxobutyl)pyridine-4-carboxamide
CID 157148692
1-(2,2-difluoroethoxy)-3-propylbenzene
CID 163241984
1-[3-(2,2-difluoroethoxy)phenyl]-N-methylmethanamine
CID 60922910
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
tert-butyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 8741445
1-(2,2-diethoxyethoxy)-3,5-dimethylbenzene
CID 12661792

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium?
The IUPAC name of tert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium (CID 151476109) is tert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium.
What is the SMILES notation for tert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium?
The canonical SMILES for tert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium is Cc1cc(C[NH2+]C(C)(C)C)cc(OCC(F)F)c1.
What is the InChIKey of tert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium?
The InChIKey is PLMDTVWRNRBAFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21F2NO/c1-10-5-11(8-17-14(2,3)4)7-12(6-10)18-9-13(15)16/h5-7,13,17H,8-9H2,1-4H3/p+1.
What are the key properties of tert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium?
tert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium has a molecular weight of 258.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-(2,2-difluoroethoxy)-5-methylphenyl]methyl]azanium is sourced from PubChem (CID 151476109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).