(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone

C17H22FNO — CID 115776511

IUPAC(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CC=C(C(C)(C)C)CC2)c1F
InChIInChI=1S/C17H22FNO/c1-12-6-5-7-14(15(12)18)16(20)19-10-8-13(9-11-19)17(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyXLPCFGTYPOQWCU-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.95
Rot. Bonds1

About (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone

(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone (PubChem CID 115776511) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone
PubChem CID115776511
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CC=C(C(C)(C)C)CC2)c1F
InChIInChI=1S/C17H22FNO/c1-12-6-5-7-14(15(12)18)16(20)19-10-8-13(9-11-19)17(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyXLPCFGTYPOQWCU-UHFFFAOYSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-fluoro-3-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103296901
(5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114460092
(5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459701
(3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 113340778
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid
CID 114460177
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-fluoro-3-methylphenyl)methanone
CID 80711261
[4-(2-fluoro-3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 154833021
[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81479699
(2-fluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 81481180
ethyl 4-(2-fluoro-3-methylbenzoyl)piperazine-1-carboxylate
CID 80710422
(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80717951
(3-amino-3-methylazetidin-1-yl)-(2-fluoro-3-methylphenyl)methanone
CID 81479030

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone?
The IUPAC name of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone (CID 115776511) is (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone?
The canonical SMILES for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CC=C(C(C)(C)C)CC2)c1F.
What is the InChIKey of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone?
The InChIKey is XLPCFGTYPOQWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-12-6-5-7-14(15(12)18)16(20)19-10-8-13(9-11-19)17(2,3)4/h5-8H,9-11H2,1-4H3.
What are the key properties of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone?
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone has a molecular weight of 275.37 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 115776511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).