6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene

C20H25F3O — CID 163432399

IUPAC6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene
SMILESCC(C)(C)C1C=C2CC(C3C=CC=C(C(F)(F)F)C3)COC2=CC1
InChIInChI=1S/C20H25F3O/c1-19(2,3)16-7-8-18-14(11-16)9-15(12-24-18)13-5-4-6-17(10-13)20(21,22)23/h4-6,8,11,13,15-16H,7,9-10,12H2,1-3H3
InChIKeyARQGLWLZKRJOQX-UHFFFAOYSA-N
MW338.41 g/mol
LogP5.96
Rot. Bonds1

About 6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene

6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene (PubChem CID 163432399) has the molecular formula C20H25F3O and a molecular weight of 338.41 g/mol. Its IUPAC name is 6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene.

Molecular Properties

Compound Name6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene
PubChem CID163432399
Molecular FormulaC20H25F3O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene
SMILESCC(C)(C)C1C=C2CC(C3C=CC=C(C(F)(F)F)C3)COC2=CC1
InChIInChI=1S/C20H25F3O/c1-19(2,3)16-7-8-18-14(11-16)9-15(12-24-18)13-5-4-6-17(10-13)20(21,22)23/h4-6,8,11,13,15-16H,7,9-10,12H2,1-3H3
InChIKeyARQGLWLZKRJOQX-UHFFFAOYSA-N
XLogP5.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-isochromene
CID 69485206
6-ethyl-4,4-difluoro-6-methyl-3,5-dihydro-2H-chromene
CID 71015954
1-(1,1-Difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene
CID 91145242
1-(1,1-Difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene
CID 91564294
5-(4-Propylcyclohexyl)-2-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
CID 121476250
2-Methyl-4-propan-2-yl-1-[5-(trifluoromethyl)cyclohex-2-en-1-yl]oxycyclohexene
CID 124012057
5-(4-Methylcyclohexyl)-2-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
CID 137537883
5,5,6,6-Tetrafluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexa-1,3-diene
CID 137537974
(6Z)-3-[(4-cyclohexylcyclohexyl)methoxy]-1,2-difluoro-6-(1-fluoroprop-2-enylidene)-5-methylidenecyclohexa-1,3-diene
CID 143889445
6-Ethyl-2-[4-(1,2,2-trifluoroethyl)cyclohexyl]oxy-1-(trifluoromethyl)-4a,8a-dihydronaphthalene
CID 163866805
2-[4-[Difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane
CID 162603247
(5R)-6-ethyl-5-methyl-3,4,5,6-tetrahydro-2H-chromene
CID 89190772

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene?
The IUPAC name of 6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene (CID 163432399) is 6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene.
What is the SMILES notation for 6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene?
The canonical SMILES for 6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene is CC(C)(C)C1C=C2CC(C3C=CC=C(C(F)(F)F)C3)COC2=CC1.
What is the InChIKey of 6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene?
The InChIKey is ARQGLWLZKRJOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3O/c1-19(2,3)16-7-8-18-14(11-16)9-15(12-24-18)13-5-4-6-17(10-13)20(21,22)23/h4-6,8,11,13,15-16H,7,9-10,12H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene?
6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene has a molecular weight of 338.41 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,4,6,7-tetrahydro-2H-chromene is sourced from PubChem (CID 163432399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).