(3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide

C13H22F2N2O — CID 163952641

IUPAC(3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide
SMILESC/C=C(\C=C/CF)[C@H](C)NC(=O)C[C@H](F)C(C)N
InChIInChI=1S/C13H22F2N2O/c1-4-11(6-5-7-14)10(3)17-13(18)8-12(15)9(2)16/h4-6,9-10,12H,7-8,16H2,1-3H3,(H,17,18)/b6-5-,11-4+/t9?,10-,12-/m0/s1
InChIKeySAQKPTWPCQAAGR-DOXJCSFISA-N
MW260.33 g/mol
LogP2.04
Rot. Bonds7

About (3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide

(3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide (PubChem CID 163952641) has the molecular formula C13H22F2N2O and a molecular weight of 260.33 g/mol. Its IUPAC name is (3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide.

Molecular Properties

Compound Name(3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide
PubChem CID163952641
Molecular FormulaC13H22F2N2O
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name(3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide
SMILESC/C=C(\C=C/CF)[C@H](C)NC(=O)C[C@H](F)C(C)N
InChIInChI=1S/C13H22F2N2O/c1-4-11(6-5-7-14)10(3)17-13(18)8-12(15)9(2)16/h4-6,9-10,12H,7-8,16H2,1-3H3,(H,17,18)/b6-5-,11-4+/t9?,10-,12-/m0/s1
InChIKeySAQKPTWPCQAAGR-DOXJCSFISA-N
XLogP2.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide?
The IUPAC name of (3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide (CID 163952641) is (3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide.
What is the SMILES notation for (3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide?
The canonical SMILES for (3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide is C/C=C(\C=C/CF)[C@H](C)NC(=O)C[C@H](F)C(C)N.
What is the InChIKey of (3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide?
The InChIKey is SAQKPTWPCQAAGR-DOXJCSFISA-N. The full InChI is InChI=1S/C13H22F2N2O/c1-4-11(6-5-7-14)10(3)17-13(18)8-12(15)9(2)16/h4-6,9-10,12H,7-8,16H2,1-3H3,(H,17,18)/b6-5-,11-4+/t9?,10-,12-/m0/s1.
What are the key properties of (3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide?
(3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide has a molecular weight of 260.33 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-N-[(Z,2S,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]-3-fluoropentanamide is sourced from PubChem (CID 163952641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).