(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine

C19H24F2N2 — CID 145092299

IUPAC(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C(C)C)C1=CC2=C(C=C(C(F)F)C1)N(C)CCC2
InChIInChI=1S/C19H24F2N2/c1-13(2)9-14(6-7-22)16-10-15-5-4-8-23(3)18(15)12-17(11-16)19(20)21/h6-7,9-10,12,19,22H,4-5,8,11H2,1-3H3/b14-6+,22-7+
InChIKeyLNVRMGBDMHUNAI-PMASBSSISA-N
MW318.41 g/mol
LogP5.03
Rot. Bonds4

About (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine

(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine (PubChem CID 145092299) has the molecular formula C19H24F2N2 and a molecular weight of 318.41 g/mol. Its IUPAC name is (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine
PubChem CID145092299
Molecular FormulaC19H24F2N2
Molecular Weight318.41 g/mol
Exact Mass318.19
IUPAC Name(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C(C)C)C1=CC2=C(C=C(C(F)F)C1)N(C)CCC2
InChIInChI=1S/C19H24F2N2/c1-13(2)9-14(6-7-22)16-10-15-5-4-8-23(3)18(15)12-17(11-16)19(20)21/h6-7,9-10,12,19,22H,4-5,8,11H2,1-3H3/b14-6+,22-7+
InChIKeyLNVRMGBDMHUNAI-PMASBSSISA-N
XLogP5.03
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine
CID 154643434
(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine;ethane
CID 145092298
[6-[(Z)-but-2-en-2-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]methanimine
CID 170069853
N-[(E)-4-imino-3-methylbut-2-en-2-yl]-N,3-dimethyl-1-(2-methylcyclohexa-1,3-dien-1-yl)but-2-en-1-amine
CID 143440452

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine?
The IUPAC name of (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine (CID 145092299) is (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine.
What is the SMILES notation for (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine?
The canonical SMILES for (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine is [H]/N=C/C=C(\C=C(C)C)C1=CC2=C(C=C(C(F)F)C1)N(C)CCC2.
What is the InChIKey of (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine?
The InChIKey is LNVRMGBDMHUNAI-PMASBSSISA-N. The full InChI is InChI=1S/C19H24F2N2/c1-13(2)9-14(6-7-22)16-10-15-5-4-8-23(3)18(15)12-17(11-16)19(20)21/h6-7,9-10,12,19,22H,4-5,8,11H2,1-3H3/b14-6+,22-7+.
What are the key properties of (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine?
(2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine has a molecular weight of 318.41 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[8-(difluoromethyl)-1-methyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-6-yl]-5-methylhexa-2,4-dien-1-imine is sourced from PubChem (CID 145092299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).