[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid

C19H17BrClFN2O3 — CID 70937096

IUPAC[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(Cl)c(Oc2cc(Br)cc(C#N)c2)c1F)C(=O)O
InChIInChI=1S/C19H17BrClFN2O3/c1-19(2,3)24(18(25)26)10-12-4-5-15(21)17(16(12)22)27-14-7-11(9-23)6-13(20)8-14/h4-8H,10H2,1-3H3,(H,25,26)
InChIKeyUHLUQYPOXYTHNA-UHFFFAOYSA-N
MW455.71 g/mol
LogP6.18
Rot. Bonds4

About [3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid

[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid (PubChem CID 70937096) has the molecular formula C19H17BrClFN2O3 and a molecular weight of 455.71 g/mol. Its IUPAC name is [3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid
PubChem CID70937096
Molecular FormulaC19H17BrClFN2O3
Molecular Weight455.71 g/mol
Exact Mass454.01
IUPAC Name[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(Cl)c(Oc2cc(Br)cc(C#N)c2)c1F)C(=O)O
InChIInChI=1S/C19H17BrClFN2O3/c1-19(2,3)24(18(25)26)10-12-4-5-15(21)17(16(12)22)27-14-7-11(9-23)6-13(20)8-14/h4-8H,10H2,1-3H3,(H,25,26)
InChIKeyUHLUQYPOXYTHNA-UHFFFAOYSA-N
XLogP6.18
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.71
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid
CID 89116631
ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]acetate;ethyl 2-[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate
CID 160637010
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide
CID 59451422
2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68794729
ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate
CID 69420270
2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-[2-(methylsulfamoyl)phenyl]acetamide
CID 69018128
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-indole-2-carboxamide
CID 59451507
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-methyl-1,2-dihydroimidazole-2-carboxamide
CID 71044225
5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 25128104
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 87468943

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid (CID 70937096) is [3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid is CC(C)(C)N(Cc1ccc(Cl)c(Oc2cc(Br)cc(C#N)c2)c1F)C(=O)O.
What is the InChIKey of [3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid?
The InChIKey is UHLUQYPOXYTHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClFN2O3/c1-19(2,3)24(18(25)26)10-12-4-5-15(21)17(16(12)22)27-14-7-11(9-23)6-13(20)8-14/h4-8H,10H2,1-3H3,(H,25,26).
What are the key properties of [3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid?
[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid has a molecular weight of 455.71 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 70937096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).