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

C11H8BrClFNO — CID 117489972

IUPAC1-bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2c(Br)ccc(Cl)c2F)CCC1
InChIInChI=1S/C11H8BrClFNO/c12-7-2-3-8(13)10(14)9(7)11(15-6-16)4-1-5-11/h2-3H,1,4-5H2
InChIKeyPEEXCOVDXAYMMY-UHFFFAOYSA-N
MW304.55 g/mol
LogP3.96
Rot. Bonds2

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

1-bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene (PubChem CID 117489972) has the molecular formula C11H8BrClFNO and a molecular weight of 304.55 g/mol. Its IUPAC name is 1-bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene
PubChem CID117489972
Molecular FormulaC11H8BrClFNO
Molecular Weight304.55 g/mol
Exact Mass302.95
IUPAC Name1-bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2c(Br)ccc(Cl)c2F)CCC1
InChIInChI=1S/C11H8BrClFNO/c12-7-2-3-8(13)10(14)9(7)11(15-6-16)4-1-5-11/h2-3H,1,4-5H2
InChIKeyPEEXCOVDXAYMMY-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_1', '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
2-(6-Bromo-3-chloro-2-fluorophenyl)propan-2-amine
CID 83410028
2-Chloro-1-fluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117324350
1-Chloro-2-fluoro-3-(1-isocyanatocyclobutyl)benzene
CID 117324352
1-Chloro-3-fluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117324353
1-Chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
2-Chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117361036
1-Chloro-2,4-difluoro-3-(1-isocyanatocyclobutyl)benzene
CID 117361044
1-Bromo-4-chloro-3-fluoro-2-(isocyanatomethyl)benzene
CID 117415976
2-Bromo-1-chloro-4-fluoro-3-(isocyanatomethyl)benzene
CID 117415977
1-(6-Bromo-3-chloro-2-fluorophenyl)cyclopropan-1-amine
CID 117415997
2-Bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene
CID 117428183

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene (CID 117489972) is 1-bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2c(Br)ccc(Cl)c2F)CCC1.
What is the InChIKey of 1-bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The InChIKey is PEEXCOVDXAYMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFNO/c12-7-2-3-8(13)10(14)9(7)11(15-6-16)4-1-5-11/h2-3H,1,4-5H2.
What are the key properties of 1-bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene?
1-bromo-4-chloro-3-fluoro-2-(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 1-bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117489972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).