N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine

C11H19FN2 — CID 142099602

IUPACN'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC=C/C=C(/F)C(=C)N(C)CCN(C)C
InChIInChI=1S/C11H19FN2/c1-6-7-11(12)10(2)14(5)9-8-13(3)4/h6-7H,1-2,8-9H2,3-5H3/b11-7+
InChIKeyPMQVRFHCCHUZOK-YRNVUSSQSA-N
MW198.28 g/mol
LogP2.03
Rot. Bonds6

About N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine

N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 142099602) has the molecular formula C11H19FN2 and a molecular weight of 198.28 g/mol. Its IUPAC name is N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID142099602
Molecular FormulaC11H19FN2
Molecular Weight198.28 g/mol
Exact Mass198.15
IUPAC NameN'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC=C/C=C(/F)C(=C)N(C)CCN(C)C
InChIInChI=1S/C11H19FN2/c1-6-7-11(12)10(2)14(5)9-8-13(3)4/h6-7H,1-2,8-9H2,3-5H3/b11-7+
InChIKeyPMQVRFHCCHUZOK-YRNVUSSQSA-N
XLogP2.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-N-but-3-enyl-6-fluoro-N-methylhexa-1,3,5-trien-2-amine
CID 124175129
1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-methylpiperazine
CID 141819086
N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099565
N'-[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099608
N'-[(3E)-3,5-difluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099623
N'-ethyl-N'-fluoro-N-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-N-methylethane-1,2-diamine
CID 142234261
1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methylpiperazine
CID 143054402
N'-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-N,N'-dimethylethane-1,2-diamine
CID 143191827
N'-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 143846292
N,N,N'-trimethyl-N'-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]ethane-1,2-diamine
CID 144127806
1-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-4-methylpiperazine
CID 144995646
N'-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 145468344

Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine (CID 142099602) is N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine is C=C/C=C(/F)C(=C)N(C)CCN(C)C.
What is the InChIKey of N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is PMQVRFHCCHUZOK-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H19FN2/c1-6-7-11(12)10(2)14(5)9-8-13(3)4/h6-7H,1-2,8-9H2,3-5H3/b11-7+.
What are the key properties of N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 198.28 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 142099602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).