1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol

C21H26FNO — CID 22005150

IUPAC1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(C)O)CCC2(C)C
InChIInChI=1S/C21H26FNO/c1-12(2)19-17(13(3)24)18(14-6-8-15(22)9-7-14)16-10-11-21(4,5)20(16)23-19/h6-9,12-13,24H,10-11H2,1-5H3
InChIKeyZHBQCUKDKCHCMW-UHFFFAOYSA-N
MW327.44 g/mol
LogP5.29
Rot. Bonds3

About 1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol

1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol (PubChem CID 22005150) has the molecular formula C21H26FNO and a molecular weight of 327.44 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol
PubChem CID22005150
Molecular FormulaC21H26FNO
Molecular Weight327.44 g/mol
Exact Mass327.20
IUPAC Name1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(C)O)CCC2(C)C
InChIInChI=1S/C21H26FNO/c1-12(2)19-17(13(3)24)18(14-6-8-15(22)9-7-14)16-10-11-21(4,5)20(16)23-19/h6-9,12-13,24H,10-11H2,1-5H3
InChIKeyZHBQCUKDKCHCMW-UHFFFAOYSA-N
XLogP5.29
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol?
The IUPAC name of 1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol (CID 22005150) is 1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol?
The canonical SMILES for 1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(C)O)CCC2(C)C.
What is the InChIKey of 1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol?
The InChIKey is ZHBQCUKDKCHCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO/c1-12(2)19-17(13(3)24)18(14-6-8-15(22)9-7-14)16-10-11-21(4,5)20(16)23-19/h6-9,12-13,24H,10-11H2,1-5H3.
What are the key properties of 1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol?
1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol has a molecular weight of 327.44 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridin-3-yl]ethanol is sourced from PubChem (CID 22005150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).