1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol

C21H31FO2 — CID 71065543

IUPAC1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol
SMILESCCCC(O)c1cc2c(cc1F)OC(C1CCC(CC)CC1)CC2
InChIInChI=1S/C21H31FO2/c1-3-5-19(23)17-12-16-10-11-20(24-21(16)13-18(17)22)15-8-6-14(4-2)7-9-15/h12-15,19-20,23H,3-11H2,1-2H3
InChIKeyKRVJMMYMXAYZIX-UHFFFAOYSA-N
MW334.48 g/mol
LogP5.57
Rot. Bonds5

About 1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol

1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol (PubChem CID 71065543) has the molecular formula C21H31FO2 and a molecular weight of 334.48 g/mol. Its IUPAC name is 1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol.

Molecular Properties

Compound Name1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol
PubChem CID71065543
Molecular FormulaC21H31FO2
Molecular Weight334.48 g/mol
Exact Mass334.23
IUPAC Name1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol
SMILESCCCC(O)c1cc2c(cc1F)OC(C1CCC(CC)CC1)CC2
InChIInChI=1S/C21H31FO2/c1-3-5-19(23)17-12-16-10-11-20(24-21(16)13-18(17)22)15-8-6-14(4-2)7-9-15/h12-15,19-20,23H,3-11H2,1-2H3
InChIKeyKRVJMMYMXAYZIX-UHFFFAOYSA-N
XLogP5.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol?
The IUPAC name of 1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol (CID 71065543) is 1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol.
What is the SMILES notation for 1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol?
The canonical SMILES for 1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol is CCCC(O)c1cc2c(cc1F)OC(C1CCC(CC)CC1)CC2.
What is the InChIKey of 1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol?
The InChIKey is KRVJMMYMXAYZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO2/c1-3-5-19(23)17-12-16-10-11-20(24-21(16)13-18(17)22)15-8-6-14(4-2)7-9-15/h12-15,19-20,23H,3-11H2,1-2H3.
What are the key properties of 1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol?
1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol has a molecular weight of 334.48 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol is sourced from PubChem (CID 71065543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).