1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol

C15H12ClF5N2O3 — CID 168842264

IUPAC1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
SMILESO=[N+]([O-])C1(n2cc(C(F)(F)F)c3c2CCC(F)(F)C3O)C=CC(Cl)=CC1
InChIInChI=1S/C15H12ClF5N2O3/c16-8-1-4-13(5-2-8,23(25)26)22-7-9(15(19,20)21)11-10(22)3-6-14(17,18)12(11)24/h1-2,4,7,12,24H,3,5-6H2
InChIKeyKGRHKDNYKSFIMS-UHFFFAOYSA-N
MW398.72 g/mol
LogP4.13
Rot. Bonds2

About 1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol

1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol (PubChem CID 168842264) has the molecular formula C15H12ClF5N2O3 and a molecular weight of 398.72 g/mol. Its IUPAC name is 1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol.

Molecular Properties

Compound Name1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
PubChem CID168842264
Molecular FormulaC15H12ClF5N2O3
Molecular Weight398.72 g/mol
Exact Mass398.05
IUPAC Name1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
SMILESO=[N+]([O-])C1(n2cc(C(F)(F)F)c3c2CCC(F)(F)C3O)C=CC(Cl)=CC1
InChIInChI=1S/C15H12ClF5N2O3/c16-8-1-4-13(5-2-8,23(25)26)22-7-9(15(19,20)21)11-10(22)3-6-14(17,18)12(11)24/h1-2,4,7,12,24H,3,5-6H2
InChIKeyKGRHKDNYKSFIMS-UHFFFAOYSA-N
XLogP4.13
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.72
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,5-difluoro-1-pyridin-4-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383431
4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162383365
5,5-difluoro-1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383487
5,5-difluoro-1-(2-methoxy-4-pyridinyl)-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383375
5,5-difluoro-1-(3-methylsulfonylphenyl)-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383346
2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile
CID 162383413
(4S)-2-bromo-1-(3,5-difluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383482
1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[b]pyrrol-4-ol
CID 175532944
(4S)-5,5-difluoro-3-(trifluoromethyl)-1-(2,3,3-trifluoropropyl)-6,7-dihydro-4H-indazol-4-ol
CID 175570711
1-(3-chloro-5-fluorophenyl)-5,6-difluoro-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-4-ol
CID 162383338
3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 139643970
2,2-difluoro-7-(trifluoromethyl)-1,3-dihydroindene-1,4-diol
CID 145153676

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The IUPAC name of 1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol (CID 168842264) is 1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol.
What is the SMILES notation for 1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The canonical SMILES for 1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol is O=[N+]([O-])C1(n2cc(C(F)(F)F)c3c2CCC(F)(F)C3O)C=CC(Cl)=CC1.
What is the InChIKey of 1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The InChIKey is KGRHKDNYKSFIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF5N2O3/c16-8-1-4-13(5-2-8,23(25)26)22-7-9(15(19,20)21)11-10(22)3-6-14(17,18)12(11)24/h1-2,4,7,12,24H,3,5-6H2.
What are the key properties of 1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol has a molecular weight of 398.72 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-nitrocyclohexa-2,4-dien-1-yl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol is sourced from PubChem (CID 168842264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).