N'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine

C13H23FN2 — CID 143566944

IUPACN'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine
SMILESC/C=C\C=C/C(C)=C(\C)NCCN(F)CC
InChIInChI=1S/C13H23FN2/c1-5-7-8-9-12(3)13(4)15-10-11-16(14)6-2/h5,7-9,15H,6,10-11H2,1-4H3/b7-5-,9-8-,13-12+
InChIKeyIFVFAJJZKRDGDO-KEYUGAMUSA-N
MW226.34 g/mol
LogP3.21
Rot. Bonds7

About N'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine

N'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine (PubChem CID 143566944) has the molecular formula C13H23FN2 and a molecular weight of 226.34 g/mol. Its IUPAC name is N'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine
PubChem CID143566944
Molecular FormulaC13H23FN2
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC NameN'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine
SMILESC/C=C\C=C/C(C)=C(\C)NCCN(F)CC
InChIInChI=1S/C13H23FN2/c1-5-7-8-9-12(3)13(4)15-10-11-16(14)6-2/h5,7-9,15H,6,10-11H2,1-4H3/b7-5-,9-8-,13-12+
InChIKeyIFVFAJJZKRDGDO-KEYUGAMUSA-N
XLogP3.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5Z,7Z,9Z)-6-fluoro-7-methyl-1-propyl-1,4-diazacyclododeca-5,7,9-triene
CID 129274149
N-fluoro-N-methyl-N'-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-N'-propylethane-1,2-diamine
CID 143566790
(2E,4E)-3-ethenyl-1-N-[(E)-2-ethylpent-2-enyl]-4-fluorohexa-2,4-diene-1,2-diamine
CID 143686557
N,N'-dimethyl-N'-[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]ethane-1,2-diamine
CID 145278555
(2E,4E,6E)-3-fluoro-N,4,5-trimethylocta-2,4,6-trien-2-amine
CID 156093080
(2E,4E,6E)-5-fluoro-N,3-dimethylocta-2,4,6-trien-2-amine
CID 167169506
(2Z,4Z)-5-N-ethyl-5-N-fluoro-6,9-dimethyldeca-2,4,6,7,8-pentaene-1,5-diamine
CID 173898163
N-[(E)-but-2-en-2-yl]-4-[(E)-3-fluoroprop-1-enyl]-1,2,3,6-tetrahydropyridin-5-amine
CID 142240043
N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine
CID 143043423
(2Z,4E,5Z)-4-ethylidene-6-N-fluoro-1-N,7-dimethyl-5-[(2E,5Z)-3-methyl-4-methylidenehepta-2,5-dien-2-yl]octa-2,5,7-triene-1,6-diamine
CID 143715907
1-N-ethenyl-2-N-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]prop-2-ene-1,2-diamine
CID 144442043
(3E,5Z)-N-ethyl-3-(fluoromethyl)-7-methylocta-1,3,5,7-tetraen-4-amine
CID 145147196

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine (CID 143566944) is N'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine is C/C=C\C=C/C(C)=C(\C)NCCN(F)CC.
What is the InChIKey of N'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine?
The InChIKey is IFVFAJJZKRDGDO-KEYUGAMUSA-N. The full InChI is InChI=1S/C13H23FN2/c1-5-7-8-9-12(3)13(4)15-10-11-16(14)6-2/h5,7-9,15H,6,10-11H2,1-4H3/b7-5-,9-8-,13-12+.
What are the key properties of N'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine?
N'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine has a molecular weight of 226.34 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-fluoro-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 143566944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).