2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine

C9H16FN — CID 144685444

IUPAC2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine
SMILESC=C(C)CCN.C=CC(=C)F
InChIInChI=1S/C5H11N.C4H5F/c1-5(2)3-4-6;1-3-4(2)5/h1,3-4,6H2,2H3;3H,1-2H2
InChIKeyQTJYEDCJZUDDRL-UHFFFAOYSA-N
MW157.23 g/mol
LogP2.57
Rot. Bonds3

About 2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine

2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine (PubChem CID 144685444) has the molecular formula C9H16FN and a molecular weight of 157.23 g/mol. Its IUPAC name is 2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine
PubChem CID144685444
Molecular FormulaC9H16FN
Molecular Weight157.23 g/mol
Exact Mass157.13
IUPAC Name2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine
SMILESC=C(C)CCN.C=CC(=C)F
InChIInChI=1S/C5H11N.C4H5F/c1-5(2)3-4-6;1-3-4(2)5/h1,3-4,6H2,2H3;3H,1-2H2
InChIKeyQTJYEDCJZUDDRL-UHFFFAOYSA-N
XLogP2.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.23
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluorobuta-1,3-diene
CID 551655
(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine
CID 143347085
ethane;(4Z)-6-fluoro-3-methylidenehepta-4,6-dien-1-amine
CID 144685433
(4Z)-6-fluoro-3-methylidenehepta-4,6-dien-1-amine
CID 144685434
2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol
CID 89443123
3-fluoro-2-methylprop-1-ene;2-methylbuta-1,3-diene
CID 144585247
methane;2-methylpent-1-ene;bis(prop-1-ene)
CID 159090973
(1Z)-2,5-dimethylhexa-1,5-dien-1-amine
CID 145123589
(E)-2-fluorobut-2-ene;2-methylbuta-1,3-diene
CID 142535063
2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
(3Z,5Z)-3-methylocta-3,5,7-trien-1-amine
CID 89153979
(2E)-2-ethenyl-3,4-dimethylpenta-2,4-dien-1-amine
CID 142547585

Frequently Asked Questions

What is the IUPAC name of 2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine?
The IUPAC name of 2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine (CID 144685444) is 2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine.
What is the SMILES notation for 2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine?
The canonical SMILES for 2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine is C=C(C)CCN.C=CC(=C)F.
What is the InChIKey of 2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine?
The InChIKey is QTJYEDCJZUDDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C4H5F/c1-5(2)3-4-6;1-3-4(2)5/h1,3-4,6H2,2H3;3H,1-2H2.
What are the key properties of 2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine?
2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine has a molecular weight of 157.23 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobuta-1,3-diene;3-methylbut-3-en-1-amine is sourced from PubChem (CID 144685444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).