6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol

C21H28BrFO — CID 89351626

IUPAC6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol
SMILESC=CC/C=C/CCC(CC)C1(O)c2c(ccc(Br)c2F)CC1(C)C
InChIInChI=1S/C21H28BrFO/c1-5-7-8-9-10-11-16(6-2)21(24)18-15(14-20(21,3)4)12-13-17(22)19(18)23/h5,8-9,12-13,16,24H,1,6-7,10-11,14H2,2-4H3/b9-8+
InChIKeySARYXYPXNMFHOO-CMDGGOBGSA-N
MW395.36 g/mol
LogP6.30
Rot. Bonds7

About 6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol

6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol (PubChem CID 89351626) has the molecular formula C21H28BrFO and a molecular weight of 395.36 g/mol. Its IUPAC name is 6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol.

Molecular Properties

Compound Name6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol
PubChem CID89351626
Molecular FormulaC21H28BrFO
Molecular Weight395.36 g/mol
Exact Mass394.13
IUPAC Name6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol
SMILESC=CC/C=C/CCC(CC)C1(O)c2c(ccc(Br)c2F)CC1(C)C
InChIInChI=1S/C21H28BrFO/c1-5-7-8-9-10-11-16(6-2)21(24)18-15(14-20(21,3)4)12-13-17(22)19(18)23/h5,8-9,12-13,16,24H,1,6-7,10-11,14H2,2-4H3/b9-8+
InChIKeySARYXYPXNMFHOO-CMDGGOBGSA-N
XLogP6.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.36
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol with MolForge

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Related Compounds

2-Bromo-9-(trifluoromethyl)fluoren-9-ol
CID 59492587
4-Bromo-9-(trifluoromethyl)fluoren-9-ol
CID 59493116
2,7-Dibromo-9-phenyl-9H-fluoren-9-ol
CID 22117546
2,7-dibromo-4-fluoro-9H-fluoren-9-ol
CID 267237
6-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 11559480
5-bromo-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951024
6-bromo-7-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951122
6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-ol
CID 61383944
7-bromo-6-fluoro-2,2-dimethyl-1-[(E)-3-methyloct-6-en-3-yl]-3H-inden-1-ol
CID 71187920
6-bromo-4-fluoro-2-methyl-2,3-dihydro-1H-inden-1-ol
CID 79727010
5-Bromo-1-(trifluoromethyl)-1-indanol
CID 81696549
4-Bromo-7-fluoro-2,3-dihydro-2-methyl-1H-inden-1-ol
CID 86184620

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol?
The IUPAC name of 6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol (CID 89351626) is 6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol.
What is the SMILES notation for 6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol?
The canonical SMILES for 6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol is C=CC/C=C/CCC(CC)C1(O)c2c(ccc(Br)c2F)CC1(C)C.
What is the InChIKey of 6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol?
The InChIKey is SARYXYPXNMFHOO-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H28BrFO/c1-5-7-8-9-10-11-16(6-2)21(24)18-15(14-20(21,3)4)12-13-17(22)19(18)23/h5,8-9,12-13,16,24H,1,6-7,10-11,14H2,2-4H3/b9-8+.
What are the key properties of 6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol?
6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol has a molecular weight of 395.36 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol is sourced from PubChem (CID 89351626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).