1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene

C10H5F4NO — CID 117333519

IUPAC1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2c(F)c(F)cc(F)c2F)CC1
InChIInChI=1S/C10H5F4NO/c11-5-3-6(12)9(14)7(8(5)13)10(1-2-10)15-4-16/h3H,1-2H2
InChIKeyNCPYVKZGRREBEB-UHFFFAOYSA-N
MW231.15 g/mol
LogP2.57
Rot. Bonds2

About 1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene

1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene (PubChem CID 117333519) has the molecular formula C10H5F4NO and a molecular weight of 231.15 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene
PubChem CID117333519
Molecular FormulaC10H5F4NO
Molecular Weight231.15 g/mol
Exact Mass231.03
IUPAC Name1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2c(F)c(F)cc(F)c2F)CC1
InChIInChI=1S/C10H5F4NO/c11-5-3-6(12)9(14)7(8(5)13)10(1-2-10)15-4-16/h3H,1-2H2
InChIKeyNCPYVKZGRREBEB-UHFFFAOYSA-N
XLogP2.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
CID 84788887
2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene
CID 117441273
5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117464546
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117113114
4-bromo-5-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485980
3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline
CID 117314059
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117397373
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene (CID 117333519) is 1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2c(F)c(F)cc(F)c2F)CC1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene?
The InChIKey is NCPYVKZGRREBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F4NO/c11-5-3-6(12)9(14)7(8(5)13)10(1-2-10)15-4-16/h3H,1-2H2.
What are the key properties of 1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene?
1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene has a molecular weight of 231.15 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117333519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).