tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate

C13H18FNO2 — CID 158865202

IUPACtert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
SMILESCc1ccc(CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-9-5-6-10(11(14)7-9)8-15-12(16)17-13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyJBDJKXFESIEYHT-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate

tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate (PubChem CID 158865202) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
PubChem CID158865202
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Nametert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
SMILESCc1ccc(CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-9-5-6-10(11(14)7-9)8-15-12(16)17-13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyJBDJKXFESIEYHT-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320
[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 146597984
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate
CID 142209831
tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 123308039
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid
CID 70149395

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate (CID 158865202) is tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate is Cc1ccc(CNC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate?
The InChIKey is JBDJKXFESIEYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9-5-6-10(11(14)7-9)8-15-12(16)17-13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate?
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate has a molecular weight of 239.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate is sourced from PubChem (CID 158865202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).