tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate

C16H23BrFNO2 — CID 172913928

IUPACtert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate
SMILESCCCN(Cc1cc(F)c(C)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrFNO2/c1-6-7-19(15(20)21-16(3,4)5)10-12-9-14(18)11(2)8-13(12)17/h8-9H,6-7,10H2,1-5H3
InChIKeyJCXHGYGJNATSAT-UHFFFAOYSA-N
MW360.27 g/mol
LogP5.04
Rot. Bonds4

About tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate

tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate (PubChem CID 172913928) has the molecular formula C16H23BrFNO2 and a molecular weight of 360.27 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate
PubChem CID172913928
Molecular FormulaC16H23BrFNO2
Molecular Weight360.27 g/mol
Exact Mass359.09
IUPAC Nametert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate
SMILESCCCN(Cc1cc(F)c(C)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrFNO2/c1-6-7-19(15(20)21-16(3,4)5)10-12-9-14(18)11(2)8-13(12)17/h8-9H,6-7,10H2,1-5H3
InChIKeyJCXHGYGJNATSAT-UHFFFAOYSA-N
XLogP5.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.27
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate
CID 172876603
tert-butyl N-[(4-bromo-3-methylphenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 70935034
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate
CID 165413621
tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246041
tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134191898
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate
CID 102404976
2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 176575788
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
tert-butyl N-(3-ethyl-5-fluoro-2,4-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 91096614
tert-butyl N-(2-phosphanylethyl)-N-propylcarbamate
CID 145297430
tert-butyl N-[(3-bromo-4-hydroxyphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 166176544
tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate
CID 123310590

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate (CID 172913928) is tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate is CCCN(Cc1cc(F)c(C)cc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate?
The InChIKey is JCXHGYGJNATSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO2/c1-6-7-19(15(20)21-16(3,4)5)10-12-9-14(18)11(2)8-13(12)17/h8-9H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate?
tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate has a molecular weight of 360.27 g/mol, XLogP of 5.04, 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-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate is sourced from PubChem (CID 172913928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).