1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one

C9H11FO2 — CID 70268674

IUPAC1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one
SMILESCC(=O)C[C@@]1(O)C=C(F)C=CC1
InChIInChI=1S/C9H11FO2/c1-7(11)5-9(12)4-2-3-8(10)6-9/h2-3,6,12H,4-5H2,1H3/t9-/m1/s1
InChIKeyQNMYBTWUSWKLMO-SECBINFHSA-N
MW170.18 g/mol
LogP1.51
Rot. Bonds2

About 1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one

1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one (PubChem CID 70268674) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is 1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one
PubChem CID70268674
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one
SMILESCC(=O)C[C@@]1(O)C=C(F)C=CC1
InChIInChI=1S/C9H11FO2/c1-7(11)5-9(12)4-2-3-8(10)6-9/h2-3,6,12H,4-5H2,1H3/t9-/m1/s1
InChIKeyQNMYBTWUSWKLMO-SECBINFHSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one?
The IUPAC name of 1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one (CID 70268674) is 1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one.
What is the SMILES notation for 1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one?
The canonical SMILES for 1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one is CC(=O)C[C@@]1(O)C=C(F)C=CC1.
What is the InChIKey of 1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one?
The InChIKey is QNMYBTWUSWKLMO-SECBINFHSA-N. The full InChI is InChI=1S/C9H11FO2/c1-7(11)5-9(12)4-2-3-8(10)6-9/h2-3,6,12H,4-5H2,1H3/t9-/m1/s1.
What are the key properties of 1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one?
1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one has a molecular weight of 170.18 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one is sourced from PubChem (CID 70268674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).