1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one

C9H3ClF4O2 — CID 171365743

IUPAC1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one
SMILESO=C1Cc2c(F)c(F)c(F)c(F)c2C(Cl)O1
InChIInChI=1S/C9H3ClF4O2/c10-9-4-2(1-3(15)16-9)5(11)7(13)8(14)6(4)12/h9H,1H2
InChIKeyRTKXYYZTCZLNOC-UHFFFAOYSA-N
MW254.57 g/mol
LogP2.58
Rot. Bonds

About 1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one

1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one (PubChem CID 171365743) has the molecular formula C9H3ClF4O2 and a molecular weight of 254.57 g/mol. Its IUPAC name is 1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one
PubChem CID171365743
Molecular FormulaC9H3ClF4O2
Molecular Weight254.57 g/mol
Exact Mass253.98
IUPAC Name1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one
SMILESO=C1Cc2c(F)c(F)c(F)c(F)c2C(Cl)O1
InChIInChI=1S/C9H3ClF4O2/c10-9-4-2(1-3(15)16-9)5(11)7(13)8(14)6(4)12/h9H,1H2
InChIKeyRTKXYYZTCZLNOC-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.57
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,7-pentafluorobicyclo[4.2.0]octa-1(6),2,4-triene
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5,6,7,8-tetrafluoro-2,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-3-one
CID 23264794
5-chloro-4-fluorooxolan-2-one
CID 71338310
2-(trichloromethyl)-1,3-oxathian-6-one
CID 21161647
2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione
CID 101119130
2-(N-cyclopropyl-2,5-diethyl-3,4-difluoroanilino)-1,3-dioxane-4,6-dione
CID 150482774
4,5,6,7-tetrafluoro-2,3-dihydro-1H-inden-1-ol
CID 130114805
(5S)-5-methyloxolane-2,4-dione
CID 67483929
(5R)-5-methyloxolane-2,4-dione
CID 130687098
(4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185872
2-phenyl-1,3-dioxane-4,6-dione;silane
CID 157111906
7-cyclopropyl-1-methyl-5-propan-2-yl-1,4-dihydroisochromen-3-one
CID 138579688

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one?
The IUPAC name of 1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one (CID 171365743) is 1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one?
The canonical SMILES for 1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one is O=C1Cc2c(F)c(F)c(F)c(F)c2C(Cl)O1.
What is the InChIKey of 1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one?
The InChIKey is RTKXYYZTCZLNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF4O2/c10-9-4-2(1-3(15)16-9)5(11)7(13)8(14)6(4)12/h9H,1H2.
What are the key properties of 1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one?
1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one has a molecular weight of 254.57 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5,6,7,8-tetrafluoro-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 171365743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).