(5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

C12H14F2O — CID 79731744

IUPAC(5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESCc1c(F)cc(F)c2c1[C@H](O)CCCC2
InChIInChI=1S/C12H14F2O/c1-7-9(13)6-10(14)8-4-2-3-5-11(15)12(7)8/h6,11,15H,2-5H2,1H3/t11-/m1/s1
InChIKeyQIBACSHEAKQFCI-LLVKDONJSA-N
MW212.24 g/mol
LogP3.03
Rot. Bonds

About (5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

(5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (PubChem CID 79731744) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is (5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name(5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
PubChem CID79731744
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESCc1c(F)cc(F)c2c1[C@H](O)CCCC2
InChIInChI=1S/C12H14F2O/c1-7-9(13)6-10(14)8-4-2-3-5-11(15)12(7)8/h6,11,15H,2-5H2,1H3/t11-/m1/s1
InChIKeyQIBACSHEAKQFCI-LLVKDONJSA-N
XLogP3.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The IUPAC name of (5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (CID 79731744) is (5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.
What is the SMILES notation for (5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The canonical SMILES for (5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is Cc1c(F)cc(F)c2c1[C@H](O)CCCC2.
What is the InChIKey of (5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The InChIKey is QIBACSHEAKQFCI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14F2O/c1-7-9(13)6-10(14)8-4-2-3-5-11(15)12(7)8/h6,11,15H,2-5H2,1H3/t11-/m1/s1.
What are the key properties of (5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
(5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol has a molecular weight of 212.24 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is sourced from PubChem (CID 79731744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).