(1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine

C9H16FN — CID 170271202

IUPAC(1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine
SMILESC=C/C=C(/F)N(C)C(C)CC
InChIInChI=1S/C9H16FN/c1-5-7-9(10)11(4)8(3)6-2/h5,7-8H,1,6H2,2-4H3/b9-7-
InChIKeyAXDHRUJIALGDIJ-CLFYSBASSA-N
MW157.23 g/mol
LogP2.71
Rot. Bonds4

About (1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine

(1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine (PubChem CID 170271202) has the molecular formula C9H16FN and a molecular weight of 157.23 g/mol. Its IUPAC name is (1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine
PubChem CID170271202
Molecular FormulaC9H16FN
Molecular Weight157.23 g/mol
Exact Mass157.13
IUPAC Name(1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine
SMILESC=C/C=C(/F)N(C)C(C)CC
InChIInChI=1S/C9H16FN/c1-5-7-9(10)11(4)8(3)6-2/h5,7-8H,1,6H2,2-4H3/b9-7-
InChIKeyAXDHRUJIALGDIJ-CLFYSBASSA-N
XLogP2.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine?
The IUPAC name of (1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine (CID 170271202) is (1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine is C=C/C=C(/F)N(C)C(C)CC.
What is the InChIKey of (1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine?
The InChIKey is AXDHRUJIALGDIJ-CLFYSBASSA-N. The full InChI is InChI=1S/C9H16FN/c1-5-7-9(10)11(4)8(3)6-2/h5,7-8H,1,6H2,2-4H3/b9-7-.
What are the key properties of (1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine?
(1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine has a molecular weight of 157.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-butan-2-yl-1-fluoro-N-methylbuta-1,3-dien-1-amine is sourced from PubChem (CID 170271202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).