(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine

C22H36F2N2 — CID 155347505

IUPAC(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine
SMILESC/N=C(/C=C\C1=CCCN(CCC2CCCCC2)CC1)CCC(C)(F)F
InChIInChI=1S/C22H36F2N2/c1-22(23,24)15-12-21(25-2)11-10-20-9-6-16-26(18-14-20)17-13-19-7-4-3-5-8-19/h9-11,19H,3-8,12-18H2,1-2H3/b11-10-,25-21-
InChIKeyOIUWOZMSLCJFDY-VTFYNWKKSA-N
MW366.54 g/mol
LogP6.04
Rot. Bonds8

About (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine

(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine (PubChem CID 155347505) has the molecular formula C22H36F2N2 and a molecular weight of 366.54 g/mol. Its IUPAC name is (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine.

Molecular Properties

Compound Name(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine
PubChem CID155347505
Molecular FormulaC22H36F2N2
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine
SMILESC/N=C(/C=C\C1=CCCN(CCC2CCCCC2)CC1)CCC(C)(F)F
InChIInChI=1S/C22H36F2N2/c1-22(23,24)15-12-21(25-2)11-10-20-9-6-16-26(18-14-20)17-13-19-7-4-3-5-8-19/h9-11,19H,3-8,12-18H2,1-2H3/b11-10-,25-21-
InChIKeyOIUWOZMSLCJFDY-VTFYNWKKSA-N
XLogP6.04
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine?
The IUPAC name of (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine (CID 155347505) is (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine.
What is the SMILES notation for (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine?
The canonical SMILES for (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine is C/N=C(/C=C\C1=CCCN(CCC2CCCCC2)CC1)CCC(C)(F)F.
What is the InChIKey of (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine?
The InChIKey is OIUWOZMSLCJFDY-VTFYNWKKSA-N. The full InChI is InChI=1S/C22H36F2N2/c1-22(23,24)15-12-21(25-2)11-10-20-9-6-16-26(18-14-20)17-13-19-7-4-3-5-8-19/h9-11,19H,3-8,12-18H2,1-2H3/b11-10-,25-21-.
What are the key properties of (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine?
(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine has a molecular weight of 366.54 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine is sourced from PubChem (CID 155347505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).