2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde

C20H26FNO — CID 15056966

IUPAC2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde
SMILESCc1cc(C2=C(C=O)C(C)(C)CC(N3CCCC3)C2)ccc1F
InChIInChI=1S/C20H26FNO/c1-14-10-15(6-7-19(14)21)17-11-16(22-8-4-5-9-22)12-20(2,3)18(17)13-23/h6-7,10,13,16H,4-5,8-9,11-12H2,1-3H3
InChIKeyJQPYHMDGPQFXCN-UHFFFAOYSA-N
MW315.43 g/mol
LogP4.37
Rot. Bonds3

About 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde

2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde (PubChem CID 15056966) has the molecular formula C20H26FNO and a molecular weight of 315.43 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde
PubChem CID15056966
Molecular FormulaC20H26FNO
Molecular Weight315.43 g/mol
Exact Mass315.20
IUPAC Name2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde
SMILESCc1cc(C2=C(C=O)C(C)(C)CC(N3CCCC3)C2)ccc1F
InChIInChI=1S/C20H26FNO/c1-14-10-15(6-7-19(14)21)17-11-16(22-8-4-5-9-22)12-20(2,3)18(17)13-23/h6-7,10,13,16H,4-5,8-9,11-12H2,1-3H3
InChIKeyJQPYHMDGPQFXCN-UHFFFAOYSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione
CID 88522873
2-(4-fluoro-3-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929197
2-(4-fluoro-3-methylphenyl)benzaldehyde
CID 61025610
5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 974356
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 18644470
(4S,6R)-6-[2-[8-(4-fluoro-3-methylphenyl)-10,10-dimethyl-1,5-dithiaspiro[5.5]undec-8-en-9-yl]ethenyl]-4-hydroxyoxan-2-one
CID 173367264
[4-[(4-fluoro-3-methylphenyl)methyl]piperidin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
CID 170373442
(Z)-3-[5-[2-(4-fluoro-3-methylphenyl)-4-methylcyclohexa-1,5-dien-1-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one
CID 144602155
3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde
CID 63170115
6-(4-fluoro-3-methylphenyl)pyridazine-3-carbaldehyde
CID 82284842
6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde
CID 116857699
2-(4-fluoro-3-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940092

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde (CID 15056966) is 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde is Cc1cc(C2=C(C=O)C(C)(C)CC(N3CCCC3)C2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde?
The InChIKey is JQPYHMDGPQFXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO/c1-14-10-15(6-7-19(14)21)17-11-16(22-8-4-5-9-22)12-20(2,3)18(17)13-23/h6-7,10,13,16H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde?
2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde has a molecular weight of 315.43 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-6,6-dimethyl-4-pyrrolidin-1-ylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 15056966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).