(2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one

C17H14ClFO2 — CID 135061584

IUPAC(2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one
SMILESO=C1c2ccccc2CC[C@@]1(F)[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClFO2/c18-13-6-3-5-12(10-13)15(20)17(19)9-8-11-4-1-2-7-14(11)16(17)21/h1-7,10,15,20H,8-9H2/t15-,17+/m0/s1
InChIKeyJLENWURAKXUONG-DOTOQJQBSA-N
MW304.75 g/mol
LogP3.91
Rot. Bonds2

About (2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one

(2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one (PubChem CID 135061584) has the molecular formula C17H14ClFO2 and a molecular weight of 304.75 g/mol. Its IUPAC name is (2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one
PubChem CID135061584
Molecular FormulaC17H14ClFO2
Molecular Weight304.75 g/mol
Exact Mass304.07
IUPAC Name(2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one
SMILESO=C1c2ccccc2CC[C@@]1(F)[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClFO2/c18-13-6-3-5-12(10-13)15(20)17(19)9-8-11-4-1-2-7-14(11)16(17)21/h1-7,10,15,20H,8-9H2/t15-,17+/m0/s1
InChIKeyJLENWURAKXUONG-DOTOQJQBSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one (CID 135061584) is (2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one is O=C1c2ccccc2CC[C@@]1(F)[C@@H](O)c1cccc(Cl)c1.
What is the InChIKey of (2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one?
The InChIKey is JLENWURAKXUONG-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H14ClFO2/c18-13-6-3-5-12(10-13)15(20)17(19)9-8-11-4-1-2-7-14(11)16(17)21/h1-7,10,15,20H,8-9H2/t15-,17+/m0/s1.
What are the key properties of (2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one?
(2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one has a molecular weight of 304.75 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-2-fluoro-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 135061584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).