(E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine

C20H36FN — CID 174306060

IUPAC(E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine
SMILESCCC(CCC1CCCC(F)C1)/N=C/C/C(C)=C(\C)C(C)C
InChIInChI=1S/C20H36FN/c1-6-20(11-10-18-8-7-9-19(21)14-18)22-13-12-16(4)17(5)15(2)3/h13,15,18-20H,6-12,14H2,1-5H3/b17-16+,22-13+
InChIKeyXKGVRCRNNGLNTC-HHHKNRKXSA-N
MW309.51 g/mol
LogP6.53
Rot. Bonds8

About (E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine

(E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine (PubChem CID 174306060) has the molecular formula C20H36FN and a molecular weight of 309.51 g/mol. Its IUPAC name is (E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine.

Molecular Properties

Compound Name(E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine
PubChem CID174306060
Molecular FormulaC20H36FN
Molecular Weight309.51 g/mol
Exact Mass309.28
IUPAC Name(E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine
SMILESCCC(CCC1CCCC(F)C1)/N=C/C/C(C)=C(\C)C(C)C
InChIInChI=1S/C20H36FN/c1-6-20(11-10-18-8-7-9-19(21)14-18)22-13-12-16(4)17(5)15(2)3/h13,15,18-20H,6-12,14H2,1-5H3/b17-16+,22-13+
InChIKeyXKGVRCRNNGLNTC-HHHKNRKXSA-N
XLogP6.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine?
The IUPAC name of (E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine (CID 174306060) is (E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine.
What is the SMILES notation for (E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine?
The canonical SMILES for (E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine is CCC(CCC1CCCC(F)C1)/N=C/C/C(C)=C(\C)C(C)C.
What is the InChIKey of (E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine?
The InChIKey is XKGVRCRNNGLNTC-HHHKNRKXSA-N. The full InChI is InChI=1S/C20H36FN/c1-6-20(11-10-18-8-7-9-19(21)14-18)22-13-12-16(4)17(5)15(2)3/h13,15,18-20H,6-12,14H2,1-5H3/b17-16+,22-13+.
What are the key properties of (E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine?
(E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine has a molecular weight of 309.51 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(3-fluorocyclohexyl)pentan-3-yl]-3,4,5-trimethylhex-3-en-1-imine is sourced from PubChem (CID 174306060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).