ethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine

C32H53F3N2 — CID 142839849

IUPACethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine
SMILESCC.CC.CCC(C)/C=C(\N=C(/C)C1CCC(CNC2CCCCC2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H41F3N2.2C2H6/c1-4-20(2)17-27(24-9-8-10-25(18-24)28(29,30)31)33-21(3)23-15-13-22(14-16-23)19-32-26-11-6-5-7-12-26;2*1-2/h8-10,17-18,20,22-23,26,32H,4-7,11-16,19H2,1-3H3;2*1-2H3/b27-17-,33-21+;;
InChIKeyQZFSGCBSXGPZBC-WEAOKDDKSA-N
MW522.78 g/mol
LogP10.33
Rot. Bonds8

About ethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine

ethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine (PubChem CID 142839849) has the molecular formula C32H53F3N2 and a molecular weight of 522.78 g/mol. Its IUPAC name is ethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine.

Molecular Properties

Compound Nameethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine
PubChem CID142839849
Molecular FormulaC32H53F3N2
Molecular Weight522.78 g/mol
Exact Mass522.42
IUPAC Nameethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine
SMILESCC.CC.CCC(C)/C=C(\N=C(/C)C1CCC(CNC2CCCCC2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H41F3N2.2C2H6/c1-4-20(2)17-27(24-9-8-10-25(18-24)28(29,30)31)33-21(3)23-15-13-22(14-16-23)19-32-26-11-6-5-7-12-26;2*1-2/h8-10,17-18,20,22-23,26,32H,4-7,11-16,19H2,1-3H3;2*1-2H3/b27-17-,33-21+;;
InChIKeyQZFSGCBSXGPZBC-WEAOKDDKSA-N
XLogP10.33
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 510.33
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 ethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine?
The IUPAC name of ethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine (CID 142839849) is ethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine.
What is the SMILES notation for ethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine?
The canonical SMILES for ethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine is CC.CC.CCC(C)/C=C(\N=C(/C)C1CCC(CNC2CCCCC2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine?
The InChIKey is QZFSGCBSXGPZBC-WEAOKDDKSA-N. The full InChI is InChI=1S/C28H41F3N2.2C2H6/c1-4-20(2)17-27(24-9-8-10-25(18-24)28(29,30)31)33-21(3)23-15-13-22(14-16-23)19-32-26-11-6-5-7-12-26;2*1-2/h8-10,17-18,20,22-23,26,32H,4-7,11-16,19H2,1-3H3;2*1-2H3/b27-17-,33-21+;;.
What are the key properties of ethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine?
ethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine has a molecular weight of 522.78 g/mol, XLogP of 10.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[4-[C-methyl-N-[(Z)-3-methyl-1-[3-(trifluoromethyl)phenyl]pent-1-enyl]carbonimidoyl]cyclohexyl]methyl]cyclohexanamine is sourced from PubChem (CID 142839849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).