[3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol

C20H21F3O2 — CID 168904719

IUPAC[3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCCCC2
InChIInChI=1S/C20H21F3O2/c1-13-11-18(14-7-9-15(10-8-14)25-20(21,22)23)16-5-3-2-4-6-17(16)19(13)12-24/h7-11,24H,2-6,12H2,1H3
InChIKeyPWEUFPCQFZJRJB-UHFFFAOYSA-N
MW350.38 g/mol
LogP5.32
Rot. Bonds3

About [3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol

[3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol (PubChem CID 168904719) has the molecular formula C20H21F3O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is [3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol.

Molecular Properties

Compound Name[3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol
PubChem CID168904719
Molecular FormulaC20H21F3O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name[3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCCCC2
InChIInChI=1S/C20H21F3O2/c1-13-11-18(14-7-9-15(10-8-14)25-20(21,22)23)16-5-3-2-4-6-17(16)19(13)12-24/h7-11,24H,2-6,12H2,1H3
InChIKeyPWEUFPCQFZJRJB-UHFFFAOYSA-N
XLogP5.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.38
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol with MolForge

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Related Compounds

[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
CID 168825747
1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 172649659
1-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]propan-1-ol
CID 168905610
N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide
CID 168905582
[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]methanol
CID 118846484
[2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methanol
CID 118807199
N-methyl-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 66478855
3-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912465
2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
CID 155259559
5-chloro-2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171916719
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone
CID 168904975

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol?
The IUPAC name of [3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol (CID 168904719) is [3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol.
What is the SMILES notation for [3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol?
The canonical SMILES for [3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol is Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCCCC2.
What is the InChIKey of [3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol?
The InChIKey is PWEUFPCQFZJRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O2/c1-13-11-18(14-7-9-15(10-8-14)25-20(21,22)23)16-5-3-2-4-6-17(16)19(13)12-24/h7-11,24H,2-6,12H2,1H3.
What are the key properties of [3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol?
[3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol has a molecular weight of 350.38 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol is sourced from PubChem (CID 168904719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).