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

C11H18ClFN2 — CID 142099565

IUPACN'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC=C(Cl)/C=C(/F)C(=C)N(C)CCN(C)C
InChIInChI=1S/C11H18ClFN2/c1-9(12)8-11(13)10(2)15(5)7-6-14(3)4/h8H,1-2,6-7H2,3-5H3/b11-8+
InChIKeyDFQHLEMFKNMGCT-DHZHZOJOSA-N
MW232.73 g/mol
LogP2.60
Rot. Bonds6

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

N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 142099565) has the molecular formula C11H18ClFN2 and a molecular weight of 232.73 g/mol. Its IUPAC name is N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID142099565
Molecular FormulaC11H18ClFN2
Molecular Weight232.73 g/mol
Exact Mass232.11
IUPAC NameN'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC=C(Cl)/C=C(/F)C(=C)N(C)CCN(C)C
InChIInChI=1S/C11H18ClFN2/c1-9(12)8-11(13)10(2)15(5)7-6-14(3)4/h8H,1-2,6-7H2,3-5H3/b11-8+
InChIKeyDFQHLEMFKNMGCT-DHZHZOJOSA-N
XLogP2.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 52.60
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

N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099602
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
N'-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 145468344
1-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-4-methylpiperazine
CID 174194314
N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine
CID 142220886
N'-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 143287780
N'-hexa-1,3,5-trien-2-yl-N,N,N'-trimethylethane-1,2-diamine
CID 91160948
(2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine
CID 126609408
N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 141956997
N'-[(3E)-3,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099627

Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine (CID 142099565) is N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine is C=C(Cl)/C=C(/F)C(=C)N(C)CCN(C)C.
What is the InChIKey of N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is DFQHLEMFKNMGCT-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H18ClFN2/c1-9(12)8-11(13)10(2)15(5)7-6-14(3)4/h8H,1-2,6-7H2,3-5H3/b11-8+.
What are the key properties of N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 232.73 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 142099565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).