(3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol

C16H13BrF2O2 — CID 106945182

IUPAC(3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol
SMILESOC(c1c(F)ccc(Br)c1F)C1OCCc2ccccc21
InChIInChI=1S/C16H13BrF2O2/c17-11-5-6-12(18)13(14(11)19)15(20)16-10-4-2-1-3-9(10)7-8-21-16/h1-6,15-16,20H,7-8H2
InChIKeyRDJAVDNCNXLBTC-UHFFFAOYSA-N
MW355.18 g/mol
LogP4.07
Rot. Bonds2

About (3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol

(3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol (PubChem CID 106945182) has the molecular formula C16H13BrF2O2 and a molecular weight of 355.18 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol
PubChem CID106945182
Molecular FormulaC16H13BrF2O2
Molecular Weight355.18 g/mol
Exact Mass354.01
IUPAC Name(3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol
SMILESOC(c1c(F)ccc(Br)c1F)C1OCCc2ccccc21
InChIInChI=1S/C16H13BrF2O2/c17-11-5-6-12(18)13(14(11)19)15(20)16-10-4-2-1-3-9(10)7-8-21-16/h1-6,15-16,20H,7-8H2
InChIKeyRDJAVDNCNXLBTC-UHFFFAOYSA-N
XLogP4.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-1H-isochromen-1-yl(phenyl)methanol
CID 15526486
(2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 107516255
2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105111247
(3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 107361957
(3,4-dichlorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 105133287
cyclohexyl(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 105100583
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(2-fluorophenyl)ethanamine
CID 105090028
(3-bromo-2,6-difluorophenyl)-(2,3-dihydro-1H-inden-2-yl)methanamine
CID 106942637
[(3,5-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methyl]hydrazine
CID 105301905
1-(3-bromo-2,6-difluorophenyl)-2-cyclopropylethane-1,2-diol
CID 106942151
1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 105173580
3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanol
CID 105120022

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol (CID 106945182) is (3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol is OC(c1c(F)ccc(Br)c1F)C1OCCc2ccccc21.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol?
The InChIKey is RDJAVDNCNXLBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2O2/c17-11-5-6-12(18)13(14(11)19)15(20)16-10-4-2-1-3-9(10)7-8-21-16/h1-6,15-16,20H,7-8H2.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol?
(3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol has a molecular weight of 355.18 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol is sourced from PubChem (CID 106945182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).