(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone

C18H28FNO — CID 129181363

IUPAC(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone
SMILESCC1(C)CCN(C(C)(C)C)C=C1C(=O)C1=CCC(F)CC1
InChIInChI=1S/C18H28FNO/c1-17(2,3)20-11-10-18(4,5)15(12-20)16(21)13-6-8-14(19)9-7-13/h6,12,14H,7-11H2,1-5H3
InChIKeyMYTLEBAEYRTVNO-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.42
Rot. Bonds2

About (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone

(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone (PubChem CID 129181363) has the molecular formula C18H28FNO and a molecular weight of 293.43 g/mol. Its IUPAC name is (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone.

Molecular Properties

Compound Name(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone
PubChem CID129181363
Molecular FormulaC18H28FNO
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC Name(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone
SMILESCC1(C)CCN(C(C)(C)C)C=C1C(=O)C1=CCC(F)CC1
InChIInChI=1S/C18H28FNO/c1-17(2,3)20-11-10-18(4,5)15(12-20)16(21)13-6-8-14(19)9-7-13/h6,12,14H,7-11H2,1-5H3
InChIKeyMYTLEBAEYRTVNO-UHFFFAOYSA-N
XLogP4.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone?
The IUPAC name of (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone (CID 129181363) is (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone.
What is the SMILES notation for (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone?
The canonical SMILES for (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone is CC1(C)CCN(C(C)(C)C)C=C1C(=O)C1=CCC(F)CC1.
What is the InChIKey of (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone?
The InChIKey is MYTLEBAEYRTVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO/c1-17(2,3)20-11-10-18(4,5)15(12-20)16(21)13-6-8-14(19)9-7-13/h6,12,14H,7-11H2,1-5H3.
What are the key properties of (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone?
(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone has a molecular weight of 293.43 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-(4-fluorocyclohexen-1-yl)methanone is sourced from PubChem (CID 129181363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).