1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene

C11H8BrF2NO — CID 117464584

IUPAC1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccc(Br)c(F)c2F)CCC1
InChIInChI=1S/C11H8BrF2NO/c12-8-3-2-7(9(13)10(8)14)11(15-6-16)4-1-5-11/h2-3H,1,4-5H2
InChIKeyBADGVDFORKMUFK-UHFFFAOYSA-N
MW288.09 g/mol
LogP3.44
Rot. Bonds2

About 1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene

1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene (PubChem CID 117464584) has the molecular formula C11H8BrF2NO and a molecular weight of 288.09 g/mol. Its IUPAC name is 1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
PubChem CID117464584
Molecular FormulaC11H8BrF2NO
Molecular Weight288.09 g/mol
Exact Mass286.98
IUPAC Name1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccc(Br)c(F)c2F)CCC1
InChIInChI=1S/C11H8BrF2NO/c12-8-3-2-7(9(13)10(8)14)11(15-6-16)4-1-5-11/h2-3H,1,4-5H2
InChIKeyBADGVDFORKMUFK-UHFFFAOYSA-N
XLogP3.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 53.44
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-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485983
4-bromo-3-(1-isocyanatocyclobutyl)phenol
CID 117423675
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117486046
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117494692
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922
3-bromo-4-(1-isocyanatocyclopentyl)phenol
CID 117452968

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene (CID 117464584) is 1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2ccc(Br)c(F)c2F)CCC1.
What is the InChIKey of 1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene?
The InChIKey is BADGVDFORKMUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO/c12-8-3-2-7(9(13)10(8)14)11(15-6-16)4-1-5-11/h2-3H,1,4-5H2.
What are the key properties of 1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene?
1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene has a molecular weight of 288.09 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117464584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).