N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide

C9H14FNO4 — CID 146398606

IUPACN-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide
SMILESCC(=O)N[C@H]1C=C(CF)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H14FNO4/c1-4(12)11-6-2-5(3-10)7(13)9(15)8(6)14/h2,6-9,13-15H,3H2,1H3,(H,11,12)/t6-,7+,8-,9-/m0/s1
InChIKeyLWDHTQSOAOUPFI-KZVJFYERSA-N
MW219.21 g/mol
LogP-1.52
Rot. Bonds2

About N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide

N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide (PubChem CID 146398606) has the molecular formula C9H14FNO4 and a molecular weight of 219.21 g/mol. Its IUPAC name is N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide
PubChem CID146398606
Molecular FormulaC9H14FNO4
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC NameN-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide
SMILESCC(=O)N[C@H]1C=C(CF)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H14FNO4/c1-4(12)11-6-2-5(3-10)7(13)9(15)8(6)14/h2,6-9,13-15H,3H2,1H3,(H,11,12)/t6-,7+,8-,9-/m0/s1
InChIKeyLWDHTQSOAOUPFI-KZVJFYERSA-N
XLogP-1.52
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide (CID 146398606) is N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide is CC(=O)N[C@H]1C=C(CF)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide?
The InChIKey is LWDHTQSOAOUPFI-KZVJFYERSA-N. The full InChI is InChI=1S/C9H14FNO4/c1-4(12)11-6-2-5(3-10)7(13)9(15)8(6)14/h2,6-9,13-15H,3H2,1H3,(H,11,12)/t6-,7+,8-,9-/m0/s1.
What are the key properties of N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide?
N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide has a molecular weight of 219.21 g/mol, XLogP of -1.52, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 146398606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).