5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile

C10H7BrFNO — CID 167026336

IUPAC5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(O)CCc2c1ccc(Br)c2F
InChIInChI=1S/C10H7BrFNO/c11-8-2-1-7-6(9(8)12)3-4-10(7,14)5-13/h1-2,14H,3-4H2
InChIKeyBLFAJODRMSBSKH-UHFFFAOYSA-N
MW256.07 g/mol
LogP2.25
Rot. Bonds

About 5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile

5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile (PubChem CID 167026336) has the molecular formula C10H7BrFNO and a molecular weight of 256.07 g/mol. Its IUPAC name is 5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile
PubChem CID167026336
Molecular FormulaC10H7BrFNO
Molecular Weight256.07 g/mol
Exact Mass254.97
IUPAC Name5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(O)CCc2c1ccc(Br)c2F
InChIInChI=1S/C10H7BrFNO/c11-8-2-1-7-6(9(8)12)3-4-10(7,14)5-13/h1-2,14H,3-4H2
InChIKeyBLFAJODRMSBSKH-UHFFFAOYSA-N
XLogP2.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-9-(trifluoromethyl)fluoren-9-ol
CID 59492587
2,7-dibromo-4-fluoro-9H-fluoren-9-ol
CID 267237
5-Bromo-1-(trifluoromethyl)-1-indanol
CID 81696549
6-bromo-4,7-difluoro-2,3-dihydro-1H-inden-1-ol
CID 86715125
6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol
CID 89351626
5-bromo-2,2-dimethyl-1-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 90462186
5-bromo-1-(trifluoromethyl)spiro[3H-indene-2,1'-cyclopropane]-1-ol
CID 117613975
5-Bromo-4-fluoro-2,3-dihydro-1H-inden-1-ol
CID 118142879
6-Bromo-5-fluoro-1-(2-(trifluoromethyl)phenyl)-2,3-dihydro-1H-inden-1-ol
CID 118526315
6-Bromo-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol
CID 118526494
(1R)-5-bromo-1-(trifluoromethyl)-2,3-dihydroinden-1-ol
CID 122530571
(1S)-5-bromo-4-fluoro-2,3-dihydro-1H-inden-1-ol
CID 122555227

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile (CID 167026336) is 5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile is N#CC1(O)CCc2c1ccc(Br)c2F.
What is the InChIKey of 5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile?
The InChIKey is BLFAJODRMSBSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO/c11-8-2-1-7-6(9(8)12)3-4-10(7,14)5-13/h1-2,14H,3-4H2.
What are the key properties of 5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile?
5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile has a molecular weight of 256.07 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 167026336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).