(1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine

C15H27FN2 — CID 163881628

IUPAC(1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine
SMILESCCN(C)/C1=C/[C@H](C)/C(NC)=C\C(C)C(F)CC1
InChIInChI=1S/C15H27FN2/c1-6-18(5)13-7-8-14(16)11(2)10-15(17-4)12(3)9-13/h9-12,14,17H,6-8H2,1-5H3/b13-9+,15-10+/t11?,12-,14?/m0/s1
InChIKeyPTSFORVCYMRFSE-VHQGMYKOSA-N
MW254.39 g/mol
LogP3.33
Rot. Bonds3

About (1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine

(1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine (PubChem CID 163881628) has the molecular formula C15H27FN2 and a molecular weight of 254.39 g/mol. Its IUPAC name is (1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine
PubChem CID163881628
Molecular FormulaC15H27FN2
Molecular Weight254.39 g/mol
Exact Mass254.22
IUPAC Name(1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine
SMILESCCN(C)/C1=C/[C@H](C)/C(NC)=C\C(C)C(F)CC1
InChIInChI=1S/C15H27FN2/c1-6-18(5)13-7-8-14(16)11(2)10-15(17-4)12(3)9-13/h9-12,14,17H,6-8H2,1-5H3/b13-9+,15-10+/t11?,12-,14?/m0/s1
InChIKeyPTSFORVCYMRFSE-VHQGMYKOSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine?
The IUPAC name of (1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine (CID 163881628) is (1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine.
What is the SMILES notation for (1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine?
The canonical SMILES for (1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine is CCN(C)/C1=C/[C@H](C)/C(NC)=C\C(C)C(F)CC1.
What is the InChIKey of (1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine?
The InChIKey is PTSFORVCYMRFSE-VHQGMYKOSA-N. The full InChI is InChI=1S/C15H27FN2/c1-6-18(5)13-7-8-14(16)11(2)10-15(17-4)12(3)9-13/h9-12,14,17H,6-8H2,1-5H3/b13-9+,15-10+/t11?,12-,14?/m0/s1.
What are the key properties of (1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine?
(1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine has a molecular weight of 254.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine is sourced from PubChem (CID 163881628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).