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

C12H21FN2 — CID 142272191

IUPACN'-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
InChIInChI=1S/C12H21FN2/c1-5-7-8-12(11(3)13)15(6-2)10-9-14-4/h5,7-8,14H,1,6,9-10H2,2-4H3/b8-7-,12-11-
InChIKeyBMQZDLFTTINPTD-MQEUWQHPSA-N
MW212.31 g/mol
LogP2.47
Rot. Bonds7

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

N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine (PubChem CID 142272191) has the molecular formula C12H21FN2 and a molecular weight of 212.31 g/mol. Its IUPAC name is N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine
PubChem CID142272191
Molecular FormulaC12H21FN2
Molecular Weight212.31 g/mol
Exact Mass212.17
IUPAC NameN'-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
InChIInChI=1S/C12H21FN2/c1-5-7-8-12(11(3)13)15(6-2)10-9-14-4/h5,7-8,14H,1,6,9-10H2,2-4H3/b8-7-,12-11-
InChIKeyBMQZDLFTTINPTD-MQEUWQHPSA-N
XLogP2.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

3-N,1-dimethyl-6-(trifluoromethyl)-2H-pyridine-3,4-diamine
CID 122640398
1-(4-Fluorohexa-2,4-dien-3-yl)piperazine
CID 123849712
N-[(2Z,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-N',N'-dimethylethane-1,2-diamine
CID 129136227
N,1-dimethyl-6-(trifluoromethyl)-2H-pyridin-3-amine
CID 132064716
1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]piperazine
CID 142067409
N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099602
N'-[(2Z,4Z)-3-fluoro-1-phosphanylhexa-2,4-dien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 142440482
(3E)-4-fluoro-5-piperazin-1-ylhexa-1,3,5-trien-2-amine
CID 143054123
N'-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-N,N'-dimethylethane-1,2-diamine
CID 143191827
2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine
CID 143599143
(2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine
CID 143649123
N'-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 143846292

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine (CID 142272191) is N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for 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.
What is the InChIKey of N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine?
The InChIKey is BMQZDLFTTINPTD-MQEUWQHPSA-N. The full InChI is InChI=1S/C12H21FN2/c1-5-7-8-12(11(3)13)15(6-2)10-9-14-4/h5,7-8,14H,1,6,9-10H2,2-4H3/b8-7-,12-11-.
What are the key properties of N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine?
N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine has a molecular weight of 212.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[(2Z,4Z)-2-fluorohepta-2,4,6-trien-3-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 142272191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).