3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene

C11H8BrClFNO — CID 117489976

IUPAC3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccc(Cl)c(F)c2Br)CCC1
InChIInChI=1S/C11H8BrClFNO/c12-9-7(2-3-8(13)10(9)14)11(15-6-16)4-1-5-11/h2-3H,1,4-5H2
InChIKeyBWENNJHQNWXLQJ-UHFFFAOYSA-N
MW304.55 g/mol
LogP3.96
Rot. Bonds2

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

3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene (PubChem CID 117489976) has the molecular formula C11H8BrClFNO and a molecular weight of 304.55 g/mol. Its IUPAC name is 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene
PubChem CID117489976
Molecular FormulaC11H8BrClFNO
Molecular Weight304.55 g/mol
Exact Mass302.95
IUPAC Name3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccc(Cl)c(F)c2Br)CCC1
InChIInChI=1S/C11H8BrClFNO/c12-9-7(2-3-8(13)10(9)14)11(15-6-16)4-1-5-11/h2-3H,1,4-5H2
InChIKeyBWENNJHQNWXLQJ-UHFFFAOYSA-N
XLogP3.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.55
LogP ≤ 53.96
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

3-Bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene
CID 166055151
3-Bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene
CID 166055222
1-(2-Bromo-4-chloro-6-fluorophenyl)cyclopropan-1-amine
CID 84807442
2-(2-Bromo-4-chloro-6-fluorophenyl)propan-2-amine
CID 84807959
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopropyl)benzene
CID 117112598
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene
CID 117112729
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclobutyl)benzene
CID 117113117
1-Chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117324356
1-Chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117361038
3-Bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene
CID 117415980
1-(2-Bromo-4-chloro-3-fluorophenyl)cyclopropan-1-amine
CID 117416001
2-(2-Bromo-4-chloro-3-fluorophenyl)propan-2-amine
CID 117420421

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene (CID 117489976) is 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2ccc(Cl)c(F)c2Br)CCC1.
What is the InChIKey of 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene?
The InChIKey is BWENNJHQNWXLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFNO/c12-9-7(2-3-8(13)10(9)14)11(15-6-16)4-1-5-11/h2-3H,1,4-5H2.
What are the key properties of 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene?
3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene has a molecular weight of 304.55 g/mol, XLogP of 3.96, 2 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-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117489976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).