1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene

C12H11BrFNO — CID 117456757

IUPAC1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
SMILESCc1c(Br)ccc(C2(N=C=O)CCC2)c1F
InChIInChI=1S/C12H11BrFNO/c1-8-10(13)4-3-9(11(8)14)12(15-7-16)5-2-6-12/h3-4H,2,5-6H2,1H3
InChIKeyRAZONQLRVUKTBN-UHFFFAOYSA-N
MW284.13 g/mol
LogP3.61
Rot. Bonds2

About 1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene

1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene (PubChem CID 117456757) has the molecular formula C12H11BrFNO and a molecular weight of 284.13 g/mol. Its IUPAC name is 1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
PubChem CID117456757
Molecular FormulaC12H11BrFNO
Molecular Weight284.13 g/mol
Exact Mass283.00
IUPAC Name1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
SMILESCc1c(Br)ccc(C2(N=C=O)CCC2)c1F
InChIInChI=1S/C12H11BrFNO/c1-8-10(13)4-3-9(11(8)14)12(15-7-16)5-2-6-12/h3-4H,2,5-6H2,1H3
InChIKeyRAZONQLRVUKTBN-UHFFFAOYSA-N
XLogP3.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117464584
1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
CID 117479915
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117449466
4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485983
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
1-bromo-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117479922
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922
4-bromo-3-(1-isocyanatocyclobutyl)phenol
CID 117423675

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene?
The IUPAC name of 1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene (CID 117456757) is 1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene.
What is the SMILES notation for 1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene?
The canonical SMILES for 1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene is Cc1c(Br)ccc(C2(N=C=O)CCC2)c1F.
What is the InChIKey of 1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene?
The InChIKey is RAZONQLRVUKTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO/c1-8-10(13)4-3-9(11(8)14)12(15-7-16)5-2-6-12/h3-4H,2,5-6H2,1H3.
What are the key properties of 1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene?
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene has a molecular weight of 284.13 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene is sourced from PubChem (CID 117456757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).