N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine

C12H23FN2 — CID 174319375

IUPACN'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine
SMILESC=C/C=C(/CCF)NCN(CC)CCC
InChIInChI=1S/C12H23FN2/c1-4-7-12(8-9-13)14-11-15(6-3)10-5-2/h4,7,14H,1,5-6,8-11H2,2-3H3/b12-7-
InChIKeyNSWZMOFTWHENOC-GHXNOFRVSA-N
MW214.33 g/mol
LogP2.69
Rot. Bonds9

About N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine

N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine (PubChem CID 174319375) has the molecular formula C12H23FN2 and a molecular weight of 214.33 g/mol. Its IUPAC name is N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine.

Molecular Properties

Compound NameN'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine
PubChem CID174319375
Molecular FormulaC12H23FN2
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC NameN'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine
SMILESC=C/C=C(/CCF)NCN(CC)CCC
InChIInChI=1S/C12H23FN2/c1-4-7-12(8-9-13)14-11-15(6-3)10-5-2/h4,7,14H,1,5-6,8-11H2,2-3H3/b12-7-
InChIKeyNSWZMOFTWHENOC-GHXNOFRVSA-N
XLogP2.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-(3-ethenyl-5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1,5-trimethyl-2H-pyridin-2-amine
CID 130349826
N'-butyl-N'-ethyl-N-[[[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]amino]methyl]propane-1,3-diamine
CID 132150015
(2E,5E)-6-fluoro-N-propylocta-2,5,7-trien-2-amine
CID 143108367
(2E)-4-fluoro-3-methyl-2-(6-methylidene-2,3-dihydro-1H-pyrimidin-4-yl)penta-2,4-dien-1-amine
CID 144790040
2-methyl-2-N-(2,2,2-trifluoroethyl)-1H-pyridine-2,5-diamine
CID 151380274
(3Z)-2-N-[(3E,5E)-6-fluoroocta-3,5,7-trienyl]-5-N,5-N-dimethylhexa-1,3,5-triene-2,5-diamine
CID 170213094
1-N,4-N-diethyl-1-N'-fluorocyclohexa-2,4-diene-1,1,4-triamine
CID 175360509
2,3-dimethyl-4-[(2E,4E)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,2-dihydroimidazole
CID 142070559
1-N-ethyl-1-N'-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]ethane-1,1-diamine
CID 144190365
2-methyl-2-N-(2,2,2-trifluoroethyl)-1H-pyridine-2,6-diamine
CID 150959017
(1E)-1-(2-methyl-2,3,4,5-tetrahydrobenzimidazol-1-yl)hexa-1,5-dien-1-amine
CID 89037598
1-Methyl-2,3,5,6-tetrahydroimidazo[1,5-a]pyridine
CID 89292642

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine?
The IUPAC name of N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine (CID 174319375) is N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine.
What is the SMILES notation for N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine?
The canonical SMILES for N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine is C=C/C=C(/CCF)NCN(CC)CCC.
What is the InChIKey of N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine?
The InChIKey is NSWZMOFTWHENOC-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H23FN2/c1-4-7-12(8-9-13)14-11-15(6-3)10-5-2/h4,7,14H,1,5-6,8-11H2,2-3H3/b12-7-.
What are the key properties of N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine?
N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine has a molecular weight of 214.33 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-[(3Z)-1-fluorohexa-3,5-dien-3-yl]-N'-propylmethanediamine is sourced from PubChem (CID 174319375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).