(3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine

C9H16FN — CID 138645563

IUPAC(3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine
SMILESC=CC(=C)NCC(C)[C@@H](C)F
InChIInChI=1S/C9H16FN/c1-5-8(3)11-6-7(2)9(4)10/h5,7,9,11H,1,3,6H2,2,4H3/t7?,9-/m1/s1
InChIKeyJFYDTPORAVMHQB-NHSZFOGYSA-N
MW157.23 g/mol
LogP2.27
Rot. Bonds5

About (3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine

(3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine (PubChem CID 138645563) has the molecular formula C9H16FN and a molecular weight of 157.23 g/mol. Its IUPAC name is (3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine.

Molecular Properties

Compound Name(3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine
PubChem CID138645563
Molecular FormulaC9H16FN
Molecular Weight157.23 g/mol
Exact Mass157.13
IUPAC Name(3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine
SMILESC=CC(=C)NCC(C)[C@@H](C)F
InChIInChI=1S/C9H16FN/c1-5-8(3)11-6-7(2)9(4)10/h5,7,9,11H,1,3,6H2,2,4H3/t7?,9-/m1/s1
InChIKeyJFYDTPORAVMHQB-NHSZFOGYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine?
The IUPAC name of (3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine (CID 138645563) is (3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine.
What is the SMILES notation for (3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine?
The canonical SMILES for (3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine is C=CC(=C)NCC(C)[C@@H](C)F.
What is the InChIKey of (3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine?
The InChIKey is JFYDTPORAVMHQB-NHSZFOGYSA-N. The full InChI is InChI=1S/C9H16FN/c1-5-8(3)11-6-7(2)9(4)10/h5,7,9,11H,1,3,6H2,2,4H3/t7?,9-/m1/s1.
What are the key properties of (3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine?
(3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine has a molecular weight of 157.23 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine is sourced from PubChem (CID 138645563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).