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

C10H4BrClF3NO — CID 117112597

IUPAC1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Br)c(F)c2Cl)CC1
InChIInChI=1S/C10H4BrClF3NO/c11-5-8(14)6(12)4(7(13)9(5)15)10(1-2-10)16-3-17/h1-2H2
InChIKeyQRIBLWGXQLDHSB-UHFFFAOYSA-N
MW326.50 g/mol
LogP3.84
Rot. Bonds2

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

1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene (PubChem CID 117112597) has the molecular formula C10H4BrClF3NO and a molecular weight of 326.50 g/mol. Its IUPAC name is 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene
PubChem CID117112597
Molecular FormulaC10H4BrClF3NO
Molecular Weight326.50 g/mol
Exact Mass324.91
IUPAC Name1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Br)c(F)c2Cl)CC1
InChIInChI=1S/C10H4BrClF3NO/c11-5-8(14)6(12)4(7(13)9(5)15)10(1-2-10)16-3-17/h1-2H2
InChIKeyQRIBLWGXQLDHSB-UHFFFAOYSA-N
XLogP3.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 53.84
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-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene
CID 117112596
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-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117113116
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-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene (CID 117112597) is 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2c(F)c(F)c(Br)c(F)c2Cl)CC1.
What is the InChIKey of 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene?
The InChIKey is QRIBLWGXQLDHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClF3NO/c11-5-8(14)6(12)4(7(13)9(5)15)10(1-2-10)16-3-17/h1-2H2.
What are the key properties of 1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene?
1-bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene has a molecular weight of 326.50 g/mol, XLogP of 3.84, 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-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117112597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).