tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate

C17H25BrFNO2 — CID 165413621

IUPACtert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate
SMILESCCCCCN(Cc1c(F)cccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrFNO2/c1-5-6-7-11-20(16(21)22-17(2,3)4)12-13-14(18)9-8-10-15(13)19/h8-10H,5-7,11-12H2,1-4H3
InChIKeyHNIQACXGPWJGMG-UHFFFAOYSA-N
MW374.29 g/mol
LogP5.52
Rot. Bonds6

About tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate

tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate (PubChem CID 165413621) has the molecular formula C17H25BrFNO2 and a molecular weight of 374.29 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate
PubChem CID165413621
Molecular FormulaC17H25BrFNO2
Molecular Weight374.29 g/mol
Exact Mass373.11
IUPAC Nametert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate
SMILESCCCCCN(Cc1c(F)cccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrFNO2/c1-5-6-7-11-20(16(21)22-17(2,3)4)12-13-14(18)9-8-10-15(13)19/h8-10H,5-7,11-12H2,1-4H3
InChIKeyHNIQACXGPWJGMG-UHFFFAOYSA-N
XLogP5.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.29
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate
CID 165413618
tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate
CID 172876603
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate
CID 165413612
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
CID 142731263
tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate
CID 172913928
tert-butyl N-[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55813939
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate
CID 66941409
[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 70646200
tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate
CID 142044544
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate
CID 175491921

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate?
The IUPAC name of tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate (CID 165413621) is tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate is CCCCCN(Cc1c(F)cccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate?
The InChIKey is HNIQACXGPWJGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFNO2/c1-5-6-7-11-20(16(21)22-17(2,3)4)12-13-14(18)9-8-10-15(13)19/h8-10H,5-7,11-12H2,1-4H3.
What are the key properties of tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate?
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate has a molecular weight of 374.29 g/mol, XLogP of 5.52, 6 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-6-fluorophenyl)methyl]-N-pentylcarbamate is sourced from PubChem (CID 165413621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).