[4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate

C21H23Br2F2NO2 — CID 174687041

IUPAC[4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate
SMILESCC(c1ccc(Br)cc1F)C(C(C)c1ccc(Br)cc1F)C(C)(C)OC(N)=O
InChIInChI=1S/C21H23Br2F2NO2/c1-11(15-7-5-13(22)9-17(15)24)19(21(3,4)28-20(26)27)12(2)16-8-6-14(23)10-18(16)25/h5-12,19H,1-4H3,(H2,26,27)
InChIKeyCLLORWNTILIUSL-UHFFFAOYSA-N
MW519.22 g/mol
LogP6.89
Rot. Bonds6

About [4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate

[4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate (PubChem CID 174687041) has the molecular formula C21H23Br2F2NO2 and a molecular weight of 519.22 g/mol. Its IUPAC name is [4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate
PubChem CID174687041
Molecular FormulaC21H23Br2F2NO2
Molecular Weight519.22 g/mol
Exact Mass517.01
IUPAC Name[4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate
SMILESCC(c1ccc(Br)cc1F)C(C(C)c1ccc(Br)cc1F)C(C)(C)OC(N)=O
InChIInChI=1S/C21H23Br2F2NO2/c1-11(15-7-5-13(22)9-17(15)24)19(21(3,4)28-20(26)27)12(2)16-8-6-14(23)10-18(16)25/h5-12,19H,1-4H3,(H2,26,27)
InChIKeyCLLORWNTILIUSL-UHFFFAOYSA-N
XLogP6.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.22
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
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methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate
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2-(4-bromo-2-fluorophenyl)propanoic acid
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methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239335
3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62398266
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
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4-bromo-2-fluoro-1-propan-2-ylbenzene
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tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate
CID 66336995
(1S)-1-(4-bromo-2-fluorophenyl)-2-methylpropan-1-ol
CID 129371245
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2-(4-bromo-2-fluorophenyl)hexan-3-amine
CID 83048380

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate?
The IUPAC name of [4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate (CID 174687041) is [4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate.
What is the SMILES notation for [4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate?
The canonical SMILES for [4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate is CC(c1ccc(Br)cc1F)C(C(C)c1ccc(Br)cc1F)C(C)(C)OC(N)=O.
What is the InChIKey of [4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate?
The InChIKey is CLLORWNTILIUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2F2NO2/c1-11(15-7-5-13(22)9-17(15)24)19(21(3,4)28-20(26)27)12(2)16-8-6-14(23)10-18(16)25/h5-12,19H,1-4H3,(H2,26,27).
What are the key properties of [4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate?
[4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate has a molecular weight of 519.22 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate is sourced from PubChem (CID 174687041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).