benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid

C21H15Br2F2NO4 — CID 158287877

IUPACbenzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid
SMILESO=C(Nc1cc(Br)ccc1F)OCc1ccccc1.O=C(O)c1cc(Br)ccc1F
InChIInChI=1S/C14H11BrFNO2.C7H4BrFO2/c15-11-6-7-12(16)13(8-11)17-14(18)19-9-10-4-2-1-3-5-10;8-4-1-2-6(9)5(3-4)7(10)11/h1-8H,9H2,(H,17,18);1-3H,(H,10,11)
InChIKeyGKZSOMBMYFFYBJ-UHFFFAOYSA-N
MW543.16 g/mol
LogP6.62
Rot. Bonds4

About benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid

benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid (PubChem CID 158287877) has the molecular formula C21H15Br2F2NO4 and a molecular weight of 543.16 g/mol. Its IUPAC name is benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid.

Molecular Properties

Compound Namebenzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid
PubChem CID158287877
Molecular FormulaC21H15Br2F2NO4
Molecular Weight543.16 g/mol
Exact Mass540.93
IUPAC Namebenzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid
SMILESO=C(Nc1cc(Br)ccc1F)OCc1ccccc1.O=C(O)c1cc(Br)ccc1F
InChIInChI=1S/C14H11BrFNO2.C7H4BrFO2/c15-11-6-7-12(16)13(8-11)17-14(18)19-9-10-4-2-1-3-5-10;8-4-1-2-6(9)5(3-4)7(10)11/h1-8H,9H2,(H,17,18);1-3H,(H,10,11)
InChIKeyGKZSOMBMYFFYBJ-UHFFFAOYSA-N
XLogP6.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.16
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(5-bromo-2-fluorophenyl)carbamate
CID 58686891
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid
CID 29299845
benzyl N-(2-bromophenyl)carbamate
CID 4935706
1-benzyl-3-(5-bromo-2-fluorophenyl)urea
CID 103658658
benzyl N-(5-bromo-2-chloro-3-pyridinyl)carbamate
CID 130581136
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
benzyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472662
methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223426
benzyl N-(5-fluoro-2-hydroxyphenyl)carbamate
CID 139616374
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid?
The IUPAC name of benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid (CID 158287877) is benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid.
What is the SMILES notation for benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid?
The canonical SMILES for benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid is O=C(Nc1cc(Br)ccc1F)OCc1ccccc1.O=C(O)c1cc(Br)ccc1F.
What is the InChIKey of benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid?
The InChIKey is GKZSOMBMYFFYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO2.C7H4BrFO2/c15-11-6-7-12(16)13(8-11)17-14(18)19-9-10-4-2-1-3-5-10;8-4-1-2-6(9)5(3-4)7(10)11/h1-8H,9H2,(H,17,18);1-3H,(H,10,11).
What are the key properties of benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid?
benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid has a molecular weight of 543.16 g/mol, XLogP of 6.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid is sourced from PubChem (CID 158287877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).