1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene

C11H6BrClF3NO — CID 117113116

IUPAC1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Br)c(F)c2Cl)CCC1
InChIInChI=1S/C11H6BrClF3NO/c12-6-9(15)7(13)5(8(14)10(6)16)11(17-4-18)2-1-3-11/h1-3H2
InChIKeyDHKDHDYQHDPIKM-UHFFFAOYSA-N
MW340.53 g/mol
LogP4.23
Rot. Bonds2

About 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene

1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene (PubChem CID 117113116) has the molecular formula C11H6BrClF3NO and a molecular weight of 340.53 g/mol. Its IUPAC name is 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene
PubChem CID117113116
Molecular FormulaC11H6BrClF3NO
Molecular Weight340.53 g/mol
Exact Mass338.93
IUPAC Name1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Br)c(F)c2Cl)CCC1
InChIInChI=1S/C11H6BrClF3NO/c12-6-9(15)7(13)5(8(14)10(6)16)11(17-4-18)2-1-3-11/h1-3H2
InChIKeyDHKDHDYQHDPIKM-UHFFFAOYSA-N
XLogP4.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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

2-(4-Bromo-2-chloro-3,5,6-trifluorophenyl)propan-2-amine
CID 117111944
1-(4-Bromo-2-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine
CID 117112468
1-Bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene
CID 117112597
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopropyl)benzene
CID 117112598
1-Bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopentyl)benzene
CID 117112728
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene
CID 117112729
1-(4-Bromo-2-chloro-3,5,6-trifluorophenyl)cyclopentan-1-amine
CID 117112855
1-(4-Bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine
CID 117112985
1-Bromo-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117113115
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclobutyl)benzene
CID 117113117
1-(4-Bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine
CID 117114682
1-Bromo-3-chloro-2,5,6-trifluoro-4-(isocyanatomethyl)benzene
CID 117114810

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene (CID 117113116) is 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2c(F)c(F)c(Br)c(F)c2Cl)CCC1.
What is the InChIKey of 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene?
The InChIKey is DHKDHDYQHDPIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClF3NO/c12-6-9(15)7(13)5(8(14)10(6)16)11(17-4-18)2-1-3-11/h1-3H2.
What are the key properties of 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene?
1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene has a molecular weight of 340.53 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117113116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).