4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine

C26H53FN2 — CID 166967998

IUPAC4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine
SMILESC=CCN(CC(C)CC(CCC(C)CCC(C)(C)F)NCC)C(CCC)C(C)C
InChIInChI=1S/C26H53FN2/c1-10-13-25(21(4)5)29(18-11-2)20-23(7)19-24(28-12-3)15-14-22(6)16-17-26(8,9)27/h11,21-25,28H,2,10,12-20H2,1,3-9H3
InChIKeyNJLQHSBZURWKNG-UHFFFAOYSA-N
MW412.72 g/mol
LogP7.25
Rot. Bonds18

About 4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine

4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine (PubChem CID 166967998) has the molecular formula C26H53FN2 and a molecular weight of 412.72 g/mol. Its IUPAC name is 4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine
PubChem CID166967998
Molecular FormulaC26H53FN2
Molecular Weight412.72 g/mol
Exact Mass412.42
IUPAC Name4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine
SMILESC=CCN(CC(C)CC(CCC(C)CCC(C)(C)F)NCC)C(CCC)C(C)C
InChIInChI=1S/C26H53FN2/c1-10-13-25(21(4)5)29(18-11-2)20-23(7)19-24(28-12-3)15-14-22(6)16-17-26(8,9)27/h11,21-25,28H,2,10,12-20H2,1,3-9H3
InChIKeyNJLQHSBZURWKNG-UHFFFAOYSA-N
XLogP7.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine?
The IUPAC name of 4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine (CID 166967998) is 4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine.
What is the SMILES notation for 4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine?
The canonical SMILES for 4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine is C=CCN(CC(C)CC(CCC(C)CCC(C)(C)F)NCC)C(CCC)C(C)C.
What is the InChIKey of 4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine?
The InChIKey is NJLQHSBZURWKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53FN2/c1-10-13-25(21(4)5)29(18-11-2)20-23(7)19-24(28-12-3)15-14-22(6)16-17-26(8,9)27/h11,21-25,28H,2,10,12-20H2,1,3-9H3.
What are the key properties of 4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine?
4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine has a molecular weight of 412.72 g/mol, XLogP of 7.25, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine is sourced from PubChem (CID 166967998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).