tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate

C16H23F2NO2 — CID 145296649

IUPACtert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate
SMILESCCC(CN(C)C(=O)OC(C)(C)C)c1ccc(F)cc1F
InChIInChI=1S/C16H23F2NO2/c1-6-11(13-8-7-12(17)9-14(13)18)10-19(5)15(20)21-16(2,3)4/h7-9,11H,6,10H2,1-5H3
InChIKeyVLTKWQAPUXPDCF-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.33
Rot. Bonds4

About tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate

tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate (PubChem CID 145296649) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate
PubChem CID145296649
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Nametert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate
SMILESCCC(CN(C)C(=O)OC(C)(C)C)c1ccc(F)cc1F
InChIInChI=1S/C16H23F2NO2/c1-6-11(13-8-7-12(17)9-14(13)18)10-19(5)15(20)21-16(2,3)4/h7-9,11H,6,10H2,1-5H3
InChIKeyVLTKWQAPUXPDCF-UHFFFAOYSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[2-amino-2-(2-fluorophenyl)ethyl]-N-methylcarbamate
CID 116861240
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788857
1-(2,4-difluorophenyl)-1-(dimethylamino)-3,3-dimethylbutan-2-one
CID 58533232
tert-butyl N-[2-(3-fluoro-5-methoxy-1,6-naphthyridin-7-yl)butyl]-N-methylcarbamate;ethane
CID 169149244
tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate
CID 86705525
2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid
CID 107698235
tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride
CID 76853764
(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 67493007
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
tert-butyl N,N-bis[1-(dimethylamino)propyl]carbamate
CID 87532205
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate (CID 145296649) is tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate is CCC(CN(C)C(=O)OC(C)(C)C)c1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate?
The InChIKey is VLTKWQAPUXPDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-6-11(13-8-7-12(17)9-14(13)18)10-19(5)15(20)21-16(2,3)4/h7-9,11H,6,10H2,1-5H3.
What are the key properties of tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate?
tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate has a molecular weight of 299.36 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate is sourced from PubChem (CID 145296649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).