(3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one

C16H13FO2 — CID 132519141

IUPAC(3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccc(F)cc2C[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H13FO2/c17-14-6-7-15-12(10-14)9-13(16(18)19-15)8-11-4-2-1-3-5-11/h1-7,10,13H,8-9H2/t13-/m0/s1
InChIKeyPJOFGYPDSUFVMN-ZDUSSCGKSA-N
MW256.28 g/mol
LogP3.15
Rot. Bonds2

About (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one

(3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one (PubChem CID 132519141) has the molecular formula C16H13FO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one
PubChem CID132519141
Molecular FormulaC16H13FO2
Molecular Weight256.28 g/mol
Exact Mass256.09
IUPAC Name(3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccc(F)cc2C[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H13FO2/c17-14-6-7-15-12(10-14)9-13(16(18)19-15)8-11-4-2-1-3-5-11/h1-7,10,13H,8-9H2/t13-/m0/s1
InChIKeyPJOFGYPDSUFVMN-ZDUSSCGKSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 146132730
tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 134951169
3-(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)-2-methoxypropan-1-ol
CID 143335828
3-ethyl-6-hydroxy-3,4-dihydrochromen-2-one
CID 130032866
2-benzyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 114708632
cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one
CID 102147801
5-fluoro-N-[2-[(2-phenylacetyl)amino]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 75372981
(3R)-3-(methoxymethyl)-3,4-dihydrochromen-2-one
CID 14941867
methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate
CID 135006357
5-fluoro-2-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 147180543
7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one
CID 115015562
3-(nitromethyl)-3,4-dihydrochromen-2-one
CID 101202113

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one?
The IUPAC name of (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one (CID 132519141) is (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one.
What is the SMILES notation for (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one?
The canonical SMILES for (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one is O=C1Oc2ccc(F)cc2C[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one?
The InChIKey is PJOFGYPDSUFVMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13FO2/c17-14-6-7-15-12(10-14)9-13(16(18)19-15)8-11-4-2-1-3-5-11/h1-7,10,13H,8-9H2/t13-/m0/s1.
What are the key properties of (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one?
(3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one has a molecular weight of 256.28 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one is sourced from PubChem (CID 132519141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).