(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine

C20H32F2N2 — CID 155347459

IUPAC(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine
SMILES[H]/N=C(/C=C\C1=CCCN(CCC2CCCCC2)CC1)CC(C)(F)F
InChIInChI=1S/C20H32F2N2/c1-20(21,22)16-19(23)10-9-18-8-5-13-24(15-12-18)14-11-17-6-3-2-4-7-17/h8-10,17,23H,2-7,11-16H2,1H3/b10-9-,23-19-
InChIKeyRRTPZAKHXQHISZ-RTVNZBRMSA-N
MW338.49 g/mol
LogP5.60
Rot. Bonds7

About (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine

(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine (PubChem CID 155347459) has the molecular formula C20H32F2N2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine.

Molecular Properties

Compound Name(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine
PubChem CID155347459
Molecular FormulaC20H32F2N2
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine
SMILES[H]/N=C(/C=C\C1=CCCN(CCC2CCCCC2)CC1)CC(C)(F)F
InChIInChI=1S/C20H32F2N2/c1-20(21,22)16-19(23)10-9-18-8-5-13-24(15-12-18)14-11-17-6-3-2-4-7-17/h8-10,17,23H,2-7,11-16H2,1H3/b10-9-,23-19-
InChIKeyRRTPZAKHXQHISZ-RTVNZBRMSA-N
XLogP5.60
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
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]-5,5-difluorohex-1-en-3-imine?
The IUPAC name of (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine (CID 155347459) is (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine.
What is the SMILES notation for (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine?
The canonical SMILES for (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine is [H]/N=C(/C=C\C1=CCCN(CCC2CCCCC2)CC1)CC(C)(F)F.
What is the InChIKey of (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine?
The InChIKey is RRTPZAKHXQHISZ-RTVNZBRMSA-N. The full InChI is InChI=1S/C20H32F2N2/c1-20(21,22)16-19(23)10-9-18-8-5-13-24(15-12-18)14-11-17-6-3-2-4-7-17/h8-10,17,23H,2-7,11-16H2,1H3/b10-9-,23-19-.
What are the key properties of (Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine?
(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-5,5-difluorohex-1-en-3-imine has a molecular weight of 338.49 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 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]-5,5-difluorohex-1-en-3-imine is sourced from PubChem (CID 155347459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).