(6-Methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone

C14H12F3NO — CID 144086237

IUPAC(6-methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone
SMILESCC1=CC(=CCN1)C(=O)C2=C(C=CC(C=C2F)F)F
InChIInChI=1S/C14H12F3NO/c1-8-6-9(4-5-18-8)14(19)13-11(16)3-2-10(15)7-12(13)17/h2-4,6-7,10,18H,5H2,1H3
InChIKeyNFZROCQSVKYUQB-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.60
Rot. Bonds2

About (6-Methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone

(6-Methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone (PubChem CID 144086237) has the molecular formula C14H12F3NO and a molecular weight of 267.25 g/mol. Its IUPAC name is (6-methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone.

Molecular Properties

Compound Name(6-Methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone
PubChem CID144086237
Molecular FormulaC14H12F3NO
Molecular Weight267.25 g/mol
Exact Mass267.09
IUPAC Name(6-methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone
SMILESCC1=CC(=CCN1)C(=O)C2=C(C=CC(C=C2F)F)F
InChIInChI=1S/C14H12F3NO/c1-8-6-9(4-5-18-8)14(19)13-11(16)3-2-10(15)7-12(13)17/h2-4,6-7,10,18H,5H2,1H3
InChIKeyNFZROCQSVKYUQB-UHFFFAOYSA-N
XLogP2.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity567

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-Methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone?
The IUPAC name of (6-Methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone (CID 144086237) is (6-methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone.
What is the SMILES notation for (6-Methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone?
The canonical SMILES for (6-Methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone is CC1=CC(=CCN1)C(=O)C2=C(C=CC(C=C2F)F)F.
What is the InChIKey of (6-Methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone?
The InChIKey is NFZROCQSVKYUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO/c1-8-6-9(4-5-18-8)14(19)13-11(16)3-2-10(15)7-12(13)17/h2-4,6-7,10,18H,5H2,1H3.
What are the key properties of (6-Methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone?
(6-Methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone has a molecular weight of 267.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-Methyl-1,2-dihydropyridin-4-yl)-(2,5,7-trifluorocyclohepta-1,3,6-trien-1-yl)methanone is sourced from PubChem (CID 144086237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).