3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene

C11H10BrClFNO — CID 166055151

IUPAC3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene
SMILESCC(C)(Cc1ccc(Cl)c(F)c1Br)N=C=O
InChIInChI=1S/C11H10BrClFNO/c1-11(2,15-6-16)5-7-3-4-8(13)10(14)9(7)12/h3-4H,5H2,1-2H3
InChIKeyBWBSQJVBLGCHBG-UHFFFAOYSA-N
MW306.56 g/mol
LogP3.90
Rot. Bonds3

About 3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene

3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene (PubChem CID 166055151) has the molecular formula C11H10BrClFNO and a molecular weight of 306.56 g/mol. Its IUPAC name is 3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene.

Molecular Properties

Compound Name3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene
PubChem CID166055151
Molecular FormulaC11H10BrClFNO
Molecular Weight306.56 g/mol
Exact Mass304.96
IUPAC Name3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene
SMILESCC(C)(Cc1ccc(Cl)c(F)c1Br)N=C=O
InChIInChI=1S/C11H10BrClFNO/c1-11(2,15-6-16)5-7-3-4-8(13)10(14)9(7)12/h3-4H,5H2,1-2H3
InChIKeyBWBSQJVBLGCHBG-UHFFFAOYSA-N
XLogP3.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.56
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Bromo-4-chloro-3-fluorophenyl)methyl]cyclopropan-1-amine
CID 117446804
3-Bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene
CID 166055222
2-(2-Bromo-4-chloro-6-fluorophenyl)propan-2-amine
CID 84807959
1-(2-Bromo-4-chloro-6-fluorophenyl)-2-methylpropan-2-amine
CID 84811987
2-Bromo-1-chloro-4-(1-fluoro-1-isocyanatoethyl)benzene
CID 105520899
1-[2-(2-Bromo-4-chloro-6-fluorophenyl)ethyl]cyclopropan-1-amine
CID 105527103
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene
CID 117112729
3-Bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene
CID 117415980
2-(2-Bromo-4-chloro-3-fluorophenyl)propan-2-amine
CID 117420421
1-(2-Bromo-4-chloro-3-fluorophenyl)-2-methylpropan-2-amine
CID 117450547
3-Bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene
CID 117469623
1-Bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene
CID 117489972

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene?
The IUPAC name of 3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene (CID 166055151) is 3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene.
What is the SMILES notation for 3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene?
The canonical SMILES for 3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene is CC(C)(Cc1ccc(Cl)c(F)c1Br)N=C=O.
What is the InChIKey of 3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene?
The InChIKey is BWBSQJVBLGCHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClFNO/c1-11(2,15-6-16)5-7-3-4-8(13)10(14)9(7)12/h3-4H,5H2,1-2H3.
What are the key properties of 3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene?
3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene has a molecular weight of 306.56 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene is sourced from PubChem (CID 166055151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).