4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate

C19H18Br2F2N2O2 — CID 159358876

IUPAC4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Br)cc1F.N#Cc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2.C7H3BrFN/c1-12(2,3)17-11(16)15-7-8-4-5-9(13)6-10(8)14;8-6-2-1-5(4-10)7(9)3-6/h4-6H,7H2,1-3H3,(H,15,16);1-3H
InChIKeyLIGUANFVIUEVET-UHFFFAOYSA-N
MW504.17 g/mol
LogP6.07
Rot. Bonds2

About 4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate

4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate (PubChem CID 159358876) has the molecular formula C19H18Br2F2N2O2 and a molecular weight of 504.17 g/mol. Its IUPAC name is 4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
PubChem CID159358876
Molecular FormulaC19H18Br2F2N2O2
Molecular Weight504.17 g/mol
Exact Mass501.97
IUPAC Name4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Br)cc1F.N#Cc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2.C7H3BrFN/c1-12(2,3)17-11(16)15-7-8-4-5-9(13)6-10(8)14;8-6-2-1-5(4-10)7(9)3-6/h4-6H,7H2,1-3H3,(H,15,16);1-3H
InChIKeyLIGUANFVIUEVET-UHFFFAOYSA-N
XLogP6.07
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.17
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 159150361
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate
CID 167724582
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate
CID 107247377
tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
CID 82694802
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320
4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788521
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate?
The IUPAC name of 4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate (CID 159358876) is 4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for 4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate?
The canonical SMILES for 4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Br)cc1F.N#Cc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate?
The InChIKey is LIGUANFVIUEVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2.C7H3BrFN/c1-12(2,3)17-11(16)15-7-8-4-5-9(13)6-10(8)14;8-6-2-1-5(4-10)7(9)3-6/h4-6H,7H2,1-3H3,(H,15,16);1-3H.
What are the key properties of 4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate?
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate has a molecular weight of 504.17 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 159358876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).