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

C12H9ClF3NO — CID 117441273

IUPAC2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2c(F)cc(F)c(Cl)c2F)CCCC1
InChIInChI=1S/C12H9ClF3NO/c13-10-8(15)5-7(14)9(11(10)16)12(17-6-18)3-1-2-4-12/h5H,1-4H2
InChIKeyCRSJLJCYCALPLJ-UHFFFAOYSA-N
MW275.66 g/mol
LogP3.86
Rot. Bonds2

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

2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene (PubChem CID 117441273) has the molecular formula C12H9ClF3NO and a molecular weight of 275.66 g/mol. Its IUPAC name is 2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene
PubChem CID117441273
Molecular FormulaC12H9ClF3NO
Molecular Weight275.66 g/mol
Exact Mass275.03
IUPAC Name2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2c(F)cc(F)c(Cl)c2F)CCCC1
InChIInChI=1S/C12H9ClF3NO/c13-10-8(15)5-7(14)9(11(10)16)12(17-6-18)3-1-2-4-12/h5H,1-4H2
InChIKeyCRSJLJCYCALPLJ-UHFFFAOYSA-N
XLogP3.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 53.86
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-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117113114
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene
CID 117333519
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117397373
4,6-difluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran
CID 117411918
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol
CID 117431844
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022
1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene
CID 117485456
2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 117392075

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene (CID 117441273) is 2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2c(F)cc(F)c(Cl)c2F)CCCC1.
What is the InChIKey of 2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene?
The InChIKey is CRSJLJCYCALPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO/c13-10-8(15)5-7(14)9(11(10)16)12(17-6-18)3-1-2-4-12/h5H,1-4H2.
What are the key properties of 2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene?
2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene has a molecular weight of 275.66 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117441273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).