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

C12H8ClF4NO — CID 117112726

IUPAC1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Cl)c(F)c2F)CCCC1
InChIInChI=1S/C12H8ClF4NO/c13-7-10(16)8(14)6(9(15)11(7)17)12(18-5-19)3-1-2-4-12/h1-4H2
InChIKeyNEGNBZHNBAYQQR-UHFFFAOYSA-N
MW293.65 g/mol
LogP4.00
Rot. Bonds2

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

1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene (PubChem CID 117112726) has the molecular formula C12H8ClF4NO and a molecular weight of 293.65 g/mol. Its IUPAC name is 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene
PubChem CID117112726
Molecular FormulaC12H8ClF4NO
Molecular Weight293.65 g/mol
Exact Mass293.02
IUPAC Name1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Cl)c(F)c2F)CCCC1
InChIInChI=1S/C12H8ClF4NO/c13-7-10(16)8(14)6(9(15)11(7)17)12(18-5-19)3-1-2-4-12/h1-4H2
InChIKeyNEGNBZHNBAYQQR-UHFFFAOYSA-N
XLogP4.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.65
LogP ≤ 54.00
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

1-Chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene
CID 82084405
4-Chloro-2-fluoro-1-(2-isocyanatopropan-2-yl)benzene
CID 83412689
2-Chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene
CID 84793117
1-Chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene
CID 84793118
1-Chloro-4-(3,3-difluoro-1-isocyanatocyclobutyl)benzene
CID 115045106
2-(4-Chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine
CID 117111942
2-Chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene
CID 117112589
1-Chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene
CID 117112595
4-Chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene
CID 117112709
2-Chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117112720
3-Chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117112722
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene
CID 117112729

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene (CID 117112726) is 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2c(F)c(F)c(Cl)c(F)c2F)CCCC1.
What is the InChIKey of 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene?
The InChIKey is NEGNBZHNBAYQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4NO/c13-7-10(16)8(14)6(9(15)11(7)17)12(18-5-19)3-1-2-4-12/h1-4H2.
What are the key properties of 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene?
1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopentyl)benzene has a molecular weight of 293.65 g/mol, XLogP of 4.00, 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-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117112726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).