N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne

C13H22ClFN2 — CID 142220885

IUPACN'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne
SMILESC#CC.C=C(Cl)/C=C(/F)CN(C)CCN(C)C
InChIInChI=1S/C10H18ClFN2.C3H4/c1-9(11)7-10(12)8-14(4)6-5-13(2)3;1-3-2/h7H,1,5-6,8H2,2-4H3;1H,2H3/b10-7+;
InChIKeyVEDFQKGHOMJIFI-HCUGZAAXSA-N
MW260.78 g/mol
LogP2.73
Rot. Bonds6

About N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne

N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne (PubChem CID 142220885) has the molecular formula C13H22ClFN2 and a molecular weight of 260.78 g/mol. Its IUPAC name is N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne.

Molecular Properties

Compound NameN'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne
PubChem CID142220885
Molecular FormulaC13H22ClFN2
Molecular Weight260.78 g/mol
Exact Mass260.15
IUPAC NameN'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne
SMILESC#CC.C=C(Cl)/C=C(/F)CN(C)CCN(C)C
InChIInChI=1S/C10H18ClFN2.C3H4/c1-9(11)7-10(12)8-14(4)6-5-13(2)3;1-3-2/h7H,1,5-6,8H2,2-4H3;1H,2H3/b10-7+;
InChIKeyVEDFQKGHOMJIFI-HCUGZAAXSA-N
XLogP2.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.78
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine
CID 142220886

Frequently Asked Questions

What is the IUPAC name of N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne?
The IUPAC name of N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne (CID 142220885) is N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne.
What is the SMILES notation for N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne?
The canonical SMILES for N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne is C#CC.C=C(Cl)/C=C(/F)CN(C)CCN(C)C.
What is the InChIKey of N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne?
The InChIKey is VEDFQKGHOMJIFI-HCUGZAAXSA-N. The full InChI is InChI=1S/C10H18ClFN2.C3H4/c1-9(11)7-10(12)8-14(4)6-5-13(2)3;1-3-2/h7H,1,5-6,8H2,2-4H3;1H,2H3/b10-7+;.
What are the key properties of N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne?
N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne has a molecular weight of 260.78 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E)-4-chloro-2-fluoropenta-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine;prop-1-yne is sourced from PubChem (CID 142220885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).