1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene

C12H11BrFNO — CID 117456761

IUPAC1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
SMILESCc1cc(F)c(C2(N=C=O)CCC2)cc1Br
InChIInChI=1S/C12H11BrFNO/c1-8-5-11(14)9(6-10(8)13)12(15-7-16)3-2-4-12/h5-6H,2-4H2,1H3
InChIKeyKBRVEKBRLHBBJJ-UHFFFAOYSA-N
MW284.13 g/mol
LogP3.61
Rot. Bonds2

About 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene

1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene (PubChem CID 117456761) has the molecular formula C12H11BrFNO and a molecular weight of 284.13 g/mol. Its IUPAC name is 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
PubChem CID117456761
Molecular FormulaC12H11BrFNO
Molecular Weight284.13 g/mol
Exact Mass283.00
IUPAC Name1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
SMILESCc1cc(F)c(C2(N=C=O)CCC2)cc1Br
InChIInChI=1S/C12H11BrFNO/c1-8-5-11(14)9(6-10(8)13)12(15-7-16)3-2-4-12/h5-6H,2-4H2,1H3
InChIKeyKBRVEKBRLHBBJJ-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-fluoro-5-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117479922
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117482921
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
CID 117479915
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate
CID 117412147
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117486046
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene?
The IUPAC name of 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene (CID 117456761) is 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene?
The canonical SMILES for 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene is Cc1cc(F)c(C2(N=C=O)CCC2)cc1Br.
What is the InChIKey of 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene?
The InChIKey is KBRVEKBRLHBBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO/c1-8-5-11(14)9(6-10(8)13)12(15-7-16)3-2-4-12/h5-6H,2-4H2,1H3.
What are the key properties of 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene?
1-bromo-4-fluoro-5-(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-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene is sourced from PubChem (CID 117456761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).