(1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine

C9H17FN2 — CID 138664249

IUPAC(1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine
SMILESC=C(/C=C\NC(C)F)NCCC
InChIInChI=1S/C9H17FN2/c1-4-6-11-8(2)5-7-12-9(3)10/h5,7,9,11-12H,2,4,6H2,1,3H3/b7-5-
InChIKeyICEBQRHKTRJQOA-ALCCZGGFSA-N
MW172.25 g/mol
LogP1.92
Rot. Bonds6

About (1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine

(1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine (PubChem CID 138664249) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is (1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine
PubChem CID138664249
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name(1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine
SMILESC=C(/C=C\NC(C)F)NCCC
InChIInChI=1S/C9H17FN2/c1-4-6-11-8(2)5-7-12-9(3)10/h5,7,9,11-12H,2,4,6H2,1,3H3/b7-5-
InChIKeyICEBQRHKTRJQOA-ALCCZGGFSA-N
XLogP1.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-buta-1,3-dien-2-yl-N'-fluoro-N'-methylethene-1,2-diamine
CID 132093193
(2E,4Z,6Z)-2-N-ethenyl-4-fluoroocta-2,4,6-triene-2,5-diamine
CID 137466729
N-(1-fluoroethyl)buta-1,3-dien-2-amine
CID 138577129
(3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine
CID 138645563
(2E,4E)-5-fluoro-N-propylhepta-2,4,6-trien-2-amine
CID 143108225
(2E,4E)-4-N-ethyl-3-fluoro-4-N-propylhepta-2,4,6-triene-1,4-diamine
CID 144225593
(2E,4Z)-N-(2-fluoroethyl)hepta-2,4,6-trien-3-amine
CID 144877773
N-[(Z)-2-fluoroprop-1-enyl]buta-1,3-dien-2-amine
CID 164059998
(3S)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine
CID 173888635
(3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine
CID 142931699
(3E)-N-ethyl-5-fluorohexa-1,3,5-trien-3-amine
CID 143063072
(3E,5E)-N-ethyl-6-fluorohepta-1,3,5-trien-3-amine
CID 143108123

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine?
The IUPAC name of (1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine (CID 138664249) is (1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine?
The canonical SMILES for (1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine is C=C(/C=C\NC(C)F)NCCC.
What is the InChIKey of (1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine?
The InChIKey is ICEBQRHKTRJQOA-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H17FN2/c1-4-6-11-8(2)5-7-12-9(3)10/h5,7,9,11-12H,2,4,6H2,1,3H3/b7-5-.
What are the key properties of (1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine?
(1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine has a molecular weight of 172.25 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine is sourced from PubChem (CID 138664249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).