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

C11H6ClF4NO — CID 117113114

IUPAC1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Cl)c(F)c2F)CCC1
InChIInChI=1S/C11H6ClF4NO/c12-6-9(15)7(13)5(8(14)10(6)16)11(17-4-18)2-1-3-11/h1-3H2
InChIKeyQKQKEGPMWWIPRN-UHFFFAOYSA-N
MW279.62 g/mol
LogP3.61
Rot. Bonds2

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

1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene (PubChem CID 117113114) has the molecular formula C11H6ClF4NO and a molecular weight of 279.62 g/mol. Its IUPAC name is 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene
PubChem CID117113114
Molecular FormulaC11H6ClF4NO
Molecular Weight279.62 g/mol
Exact Mass279.01
IUPAC Name1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Cl)c(F)c2F)CCC1
InChIInChI=1S/C11H6ClF4NO/c12-6-9(15)7(13)5(8(14)10(6)16)11(17-4-18)2-1-3-11/h1-3H2
InChIKeyQKQKEGPMWWIPRN-UHFFFAOYSA-N
XLogP3.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.62
LogP ≤ 53.61
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-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene
CID 117441273
5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117397373
1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene
CID 117333519
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol
CID 117431844
2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
CID 84788887
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
4-bromo-5-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485980
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene
CID 117463412

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene (CID 117113114) is 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2c(F)c(F)c(Cl)c(F)c2F)CCC1.
What is the InChIKey of 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene?
The InChIKey is QKQKEGPMWWIPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF4NO/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-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene?
1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene has a molecular weight of 279.62 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-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117113114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).