(2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine

C9H16FN — CID 163666155

IUPAC(2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine
SMILESC=C(F)/C=C(\C)N[C@@H](C)CC
InChIInChI=1S/C9H16FN/c1-5-8(3)11-9(4)6-7(2)10/h6,8,11H,2,5H2,1,3-4H3/b9-6+/t8-/m0/s1
InChIKeyIYQLZPFEGWTLQC-CYXIBPNKSA-N
MW157.23 g/mol
LogP2.76
Rot. Bonds4

About (2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine

(2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine (PubChem CID 163666155) has the molecular formula C9H16FN and a molecular weight of 157.23 g/mol. Its IUPAC name is (2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine.

Molecular Properties

Compound Name(2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine
PubChem CID163666155
Molecular FormulaC9H16FN
Molecular Weight157.23 g/mol
Exact Mass157.13
IUPAC Name(2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine
SMILESC=C(F)/C=C(\C)N[C@@H](C)CC
InChIInChI=1S/C9H16FN/c1-5-8(3)11-9(4)6-7(2)10/h6,8,11H,2,5H2,1,3-4H3/b9-6+/t8-/m0/s1
InChIKeyIYQLZPFEGWTLQC-CYXIBPNKSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.23
LogP ≤ 52.76
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 (2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine?
The IUPAC name of (2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine (CID 163666155) is (2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine.
What is the SMILES notation for (2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine?
The canonical SMILES for (2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine is C=C(F)/C=C(\C)N[C@@H](C)CC.
What is the InChIKey of (2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine?
The InChIKey is IYQLZPFEGWTLQC-CYXIBPNKSA-N. The full InChI is InChI=1S/C9H16FN/c1-5-8(3)11-9(4)6-7(2)10/h6,8,11H,2,5H2,1,3-4H3/b9-6+/t8-/m0/s1.
What are the key properties of (2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine?
(2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine has a molecular weight of 157.23 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(2S)-butan-2-yl]-4-fluoropenta-2,4-dien-2-amine is sourced from PubChem (CID 163666155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).