2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol

C18H19F3O2 — CID 170147130

IUPAC2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol
SMILESOCCC1=CCC=C(OCC2=CCC=C(C(F)(F)F)C=C2)C=C1
InChIInChI=1S/C18H19F3O2/c19-18(20,21)16-5-1-4-15(7-9-16)13-23-17-6-2-3-14(8-10-17)11-12-22/h3-10,22H,1-2,11-13H2
InChIKeyNUKNEWVZFYGXDK-UHFFFAOYSA-N
MW324.34 g/mol
LogP4.53
Rot. Bonds5

About 2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol

2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol (PubChem CID 170147130) has the molecular formula C18H19F3O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol
PubChem CID170147130
Molecular FormulaC18H19F3O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol
SMILESOCCC1=CCC=C(OCC2=CCC=C(C(F)(F)F)C=C2)C=C1
InChIInChI=1S/C18H19F3O2/c19-18(20,21)16-5-1-4-15(7-9-16)13-23-17-6-2-3-14(8-10-17)11-12-22/h3-10,22H,1-2,11-13H2
InChIKeyNUKNEWVZFYGXDK-UHFFFAOYSA-N
XLogP4.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol with MolForge

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Related Compounds

(5E,7Z,9E)-7,8-difluoro-9-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]undeca-5,7,9-trien-1-ol
CID 137487712
(4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-pent-4-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol
CID 143772461
(4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol
CID 143772956
(4E,7E,11Z,15Z)-17-but-3-enoxy-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol
CID 143773176
(4E,7E,11Z,15Z)-8,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol
CID 143773228
(4E,7E,11Z,15Z)-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylidene-17-prop-2-enoxyoctadeca-4,7,11,15,17-pentaen-2-ol
CID 143773271
(3Z,4E,6E)-3-ethylidene-2-methyl-6-(3-methylbutoxy)-4-(trifluoromethyl)octa-4,6-dien-1-ol
CID 170050757
(2E,4E)-5-[(2Z,4E)-6-fluorohepta-2,4-dien-4-yl]oxy-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dien-1-ol
CID 144515913
4-(2-Cyclohepta-1,4,6-trien-1-ylethoxy)-2-methylcyclohepta-2,4,6-trien-1-ol
CID 142975906
4-(Cyclohepta-1,3,5-trien-1-ylmethoxy)cyclohepta-1,3,6-trien-1-ol
CID 143381874

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol?
The IUPAC name of 2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol (CID 170147130) is 2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol.
What is the SMILES notation for 2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol?
The canonical SMILES for 2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol is OCCC1=CCC=C(OCC2=CCC=C(C(F)(F)F)C=C2)C=C1.
What is the InChIKey of 2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol?
The InChIKey is NUKNEWVZFYGXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O2/c19-18(20,21)16-5-1-4-15(7-9-16)13-23-17-6-2-3-14(8-10-17)11-12-22/h3-10,22H,1-2,11-13H2.
What are the key properties of 2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol?
2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol has a molecular weight of 324.34 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methoxy]cyclohepta-1,4,6-trien-1-yl]ethanol is sourced from PubChem (CID 170147130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).