7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium

C14H19F3N+ — CID 163734320

IUPAC7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium
SMILESCC1CCC2=C(CC1)CC(CCC(F)(F)F)=[N+]=C2
InChIInChI=1S/C14H19F3N/c1-10-2-4-11-8-13(6-7-14(15,16)17)18-9-12(11)5-3-10/h9-10H,2-8H2,1H3/q+1
InChIKeyGNXPPKMOXANHQH-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.82
Rot. Bonds2

About 7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium

7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium (PubChem CID 163734320) has the molecular formula C14H19F3N+ and a molecular weight of 258.31 g/mol. Its IUPAC name is 7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium.

Molecular Properties

Compound Name7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium
PubChem CID163734320
Molecular FormulaC14H19F3N+
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium
SMILESCC1CCC2=C(CC1)CC(CCC(F)(F)F)=[N+]=C2
InChIInChI=1S/C14H19F3N/c1-10-2-4-11-8-13(6-7-14(15,16)17)18-9-12(11)5-3-10/h9-10H,2-8H2,1H3/q+1
InChIKeyGNXPPKMOXANHQH-UHFFFAOYSA-N
XLogP3.82
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium with MolForge

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Related Compounds

6-(1,1-Difluoropropyl)-4-fluoro-2-methyl-5-propan-2-yl-2,3-dihydropyridine
CID 123753518
N-methyl-1-[4-(trifluoromethyl)cyclohexen-1-yl]ethanimine
CID 123865859
(2R)-6-(1,1-difluoropropyl)-4-fluoro-2-methyl-5-propan-2-yl-2,3-dihydropyridine
CID 162583643

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium?
The IUPAC name of 7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium (CID 163734320) is 7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium.
What is the SMILES notation for 7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium?
The canonical SMILES for 7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium is CC1CCC2=C(CC1)CC(CCC(F)(F)F)=[N+]=C2.
What is the InChIKey of 7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium?
The InChIKey is GNXPPKMOXANHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N/c1-10-2-4-11-8-13(6-7-14(15,16)17)18-9-12(11)5-3-10/h9-10H,2-8H2,1H3/q+1.
What are the key properties of 7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium?
7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium has a molecular weight of 258.31 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(3,3,3-trifluoropropyl)-4,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-2-ium is sourced from PubChem (CID 163734320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).