(2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine

C23H33F2N — CID 129066310

IUPAC(2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine
SMILES[H]/N=C(/C=C1/C(C)=C(C)C=C(C2CCCC(F)(F)CC2)[C@H]1C)C1CCCC1
InChIInChI=1S/C23H33F2N/c1-15-13-21(18-9-6-11-23(24,25)12-10-18)17(3)20(16(15)2)14-22(26)19-7-4-5-8-19/h13-14,17-19,26H,4-12H2,1-3H3/b20-14-,26-22-/t17-,18?/m0/s1
InChIKeyQXGGUTQJTSDAHV-DGHDEHHMSA-N
MW361.52 g/mol
LogP7.25
Rot. Bonds3

About (2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine

(2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine (PubChem CID 129066310) has the molecular formula C23H33F2N and a molecular weight of 361.52 g/mol. Its IUPAC name is (2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine.

Molecular Properties

Compound Name(2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine
PubChem CID129066310
Molecular FormulaC23H33F2N
Molecular Weight361.52 g/mol
Exact Mass361.26
IUPAC Name(2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine
SMILES[H]/N=C(/C=C1/C(C)=C(C)C=C(C2CCCC(F)(F)CC2)[C@H]1C)C1CCCC1
InChIInChI=1S/C23H33F2N/c1-15-13-21(18-9-6-11-23(24,25)12-10-18)17(3)20(16(15)2)14-22(26)19-7-4-5-8-19/h13-14,17-19,26H,4-12H2,1-3H3/b20-14-,26-22-/t17-,18?/m0/s1
InChIKeyQXGGUTQJTSDAHV-DGHDEHHMSA-N
XLogP7.25
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.52
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine?
The IUPAC name of (2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine (CID 129066310) is (2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine.
What is the SMILES notation for (2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine?
The canonical SMILES for (2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine is [H]/N=C(/C=C1/C(C)=C(C)C=C(C2CCCC(F)(F)CC2)[C@H]1C)C1CCCC1.
What is the InChIKey of (2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine?
The InChIKey is QXGGUTQJTSDAHV-DGHDEHHMSA-N. The full InChI is InChI=1S/C23H33F2N/c1-15-13-21(18-9-6-11-23(24,25)12-10-18)17(3)20(16(15)2)14-22(26)19-7-4-5-8-19/h13-14,17-19,26H,4-12H2,1-3H3/b20-14-,26-22-/t17-,18?/m0/s1.
What are the key properties of (2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine?
(2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine has a molecular weight of 361.52 g/mol, XLogP of 7.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine is sourced from PubChem (CID 129066310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).