ethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine

C14H27FN2 — CID 142272190

IUPACethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine
SMILESC=C/C=C\C(=C(/C)F)N(CC)CCNC.CC
InChIInChI=1S/C12H21FN2.C2H6/c1-5-7-8-12(11(3)13)15(6-2)10-9-14-4;1-2/h5,7-8,14H,1,6,9-10H2,2-4H3;1-2H3/b8-7-,12-11-;
InChIKeyNWKOBUZHKRTJKZ-LDJJJCFBSA-N
MW242.38 g/mol
LogP3.50
Rot. Bonds7

About ethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine

ethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine (PubChem CID 142272190) has the molecular formula C14H27FN2 and a molecular weight of 242.38 g/mol. Its IUPAC name is ethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound Nameethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine
PubChem CID142272190
Molecular FormulaC14H27FN2
Molecular Weight242.38 g/mol
Exact Mass242.22
IUPAC Nameethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine
SMILESC=C/C=C\C(=C(/C)F)N(CC)CCNC.CC
InChIInChI=1S/C12H21FN2.C2H6/c1-5-7-8-12(11(3)13)15(6-2)10-9-14-4;1-2/h5,7-8,14H,1,6,9-10H2,2-4H3;1-2H3/b8-7-,12-11-;
InChIKeyNWKOBUZHKRTJKZ-LDJJJCFBSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine?
The IUPAC name of ethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine (CID 142272190) is ethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for ethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for ethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine is C=C/C=C\C(=C(/C)F)N(CC)CCNC.CC.
What is the InChIKey of ethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine?
The InChIKey is NWKOBUZHKRTJKZ-LDJJJCFBSA-N. The full InChI is InChI=1S/C12H21FN2.C2H6/c1-5-7-8-12(11(3)13)15(6-2)10-9-14-4;1-2/h5,7-8,14H,1,6,9-10H2,2-4H3;1-2H3/b8-7-,12-11-;.
What are the key properties of ethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine?
ethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine has a molecular weight of 242.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 142272190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).