(3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one

C14H19FO3 — CID 177446703

IUPAC(3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one
SMILESCOc1ccc(C(=O)C[C@@H](O)[C@@H](F)C(C)C)cc1
InChIInChI=1S/C14H19FO3/c1-9(2)14(15)13(17)8-12(16)10-4-6-11(18-3)7-5-10/h4-7,9,13-14,17H,8H2,1-3H3/t13-,14+/m1/s1
InChIKeyWDQUOKVLVCRCCV-KGLIPLIRSA-N
MW254.30 g/mol
LogP2.62
Rot. Bonds6

About (3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one

(3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one (PubChem CID 177446703) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is (3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one.

Molecular Properties

Compound Name(3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one
PubChem CID177446703
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name(3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one
SMILESCOc1ccc(C(=O)C[C@@H](O)[C@@H](F)C(C)C)cc1
InChIInChI=1S/C14H19FO3/c1-9(2)14(15)13(17)8-12(16)10-4-6-11(18-3)7-5-10/h4-7,9,13-14,17H,8H2,1-3H3/t13-,14+/m1/s1
InChIKeyWDQUOKVLVCRCCV-KGLIPLIRSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one?
The IUPAC name of (3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one (CID 177446703) is (3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one.
What is the SMILES notation for (3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one?
The canonical SMILES for (3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one is COc1ccc(C(=O)C[C@@H](O)[C@@H](F)C(C)C)cc1.
What is the InChIKey of (3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one?
The InChIKey is WDQUOKVLVCRCCV-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H19FO3/c1-9(2)14(15)13(17)8-12(16)10-4-6-11(18-3)7-5-10/h4-7,9,13-14,17H,8H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one?
(3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one has a molecular weight of 254.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one is sourced from PubChem (CID 177446703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).