6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran

C21H35FO — CID 54116088

IUPAC6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran
SMILESCC1=C(F)OC(CCC2CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C21H35FO/c1-15-3-9-18(10-4-15)19-11-6-17(7-12-19)8-14-20-13-5-16(2)21(22)23-20/h15,17-20H,3-14H2,1-2H3
InChIKeyNKLGCURDRZERPW-UHFFFAOYSA-N
MW322.51 g/mol
LogP6.78
Rot. Bonds4

About 6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran

6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran (PubChem CID 54116088) has the molecular formula C21H35FO and a molecular weight of 322.51 g/mol. Its IUPAC name is 6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran
PubChem CID54116088
Molecular FormulaC21H35FO
Molecular Weight322.51 g/mol
Exact Mass322.27
IUPAC Name6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran
SMILESCC1=C(F)OC(CCC2CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C21H35FO/c1-15-3-9-18(10-4-15)19-11-6-17(7-12-19)8-14-20-13-5-16(2)21(22)23-20/h15,17-20H,3-14H2,1-2H3
InChIKeyNKLGCURDRZERPW-UHFFFAOYSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran?
The IUPAC name of 6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran (CID 54116088) is 6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran.
What is the SMILES notation for 6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran?
The canonical SMILES for 6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran is CC1=C(F)OC(CCC2CCC(C3CCC(C)CC3)CC2)CC1.
What is the InChIKey of 6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran?
The InChIKey is NKLGCURDRZERPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FO/c1-15-3-9-18(10-4-15)19-11-6-17(7-12-19)8-14-20-13-5-16(2)21(22)23-20/h15,17-20H,3-14H2,1-2H3.
What are the key properties of 6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran?
6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran has a molecular weight of 322.51 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran is sourced from PubChem (CID 54116088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).