[4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol

C18H18F4O3 — CID 118033786

IUPAC[4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol
SMILESCC1C=C(OC(F)(F)F)C=C2C(C3=CCC(F)C=C3)=C(CO)COC21
InChIInChI=1S/C18H18F4O3/c1-10-6-14(25-18(20,21)22)7-15-16(11-2-4-13(19)5-3-11)12(8-23)9-24-17(10)15/h2-4,6-7,10,13,17,23H,5,8-9H2,1H3
InChIKeySGAHJKORQKULSW-UHFFFAOYSA-N
MW358.33 g/mol
LogP3.89
Rot. Bonds3

About [4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol

[4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol (PubChem CID 118033786) has the molecular formula C18H18F4O3 and a molecular weight of 358.33 g/mol. Its IUPAC name is [4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol.

Molecular Properties

Compound Name[4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol
PubChem CID118033786
Molecular FormulaC18H18F4O3
Molecular Weight358.33 g/mol
Exact Mass358.12
IUPAC Name[4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol
SMILESCC1C=C(OC(F)(F)F)C=C2C(C3=CCC(F)C=C3)=C(CO)COC21
InChIInChI=1S/C18H18F4O3/c1-10-6-14(25-18(20,21)22)7-15-16(11-2-4-13(19)5-3-11)12(8-23)9-24-17(10)15/h2-4,6-7,10,13,17,23H,5,8-9H2,1H3
InChIKeySGAHJKORQKULSW-UHFFFAOYSA-N
XLogP3.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol?
The IUPAC name of [4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol (CID 118033786) is [4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol.
What is the SMILES notation for [4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol?
The canonical SMILES for [4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol is CC1C=C(OC(F)(F)F)C=C2C(C3=CCC(F)C=C3)=C(CO)COC21.
What is the InChIKey of [4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol?
The InChIKey is SGAHJKORQKULSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4O3/c1-10-6-14(25-18(20,21)22)7-15-16(11-2-4-13(19)5-3-11)12(8-23)9-24-17(10)15/h2-4,6-7,10,13,17,23H,5,8-9H2,1H3.
What are the key properties of [4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol?
[4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol has a molecular weight of 358.33 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol is sourced from PubChem (CID 118033786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).