(3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one

C10H6BrF3O2 — CID 177204866

IUPAC(3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(C(F)(F)F)cc2OC[C@H]1Br
InChIInChI=1S/C10H6BrF3O2/c11-7-4-16-8-3-5(10(12,13)14)1-2-6(8)9(7)15/h1-3,7H,4H2/t7-/m1/s1
InChIKeyFKHLIRGJOLZAEX-SSDOTTSWSA-N
MW295.05 g/mol
LogP3.04
Rot. Bonds

About (3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one

(3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one (PubChem CID 177204866) has the molecular formula C10H6BrF3O2 and a molecular weight of 295.05 g/mol. Its IUPAC name is (3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one
PubChem CID177204866
Molecular FormulaC10H6BrF3O2
Molecular Weight295.05 g/mol
Exact Mass293.95
IUPAC Name(3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(C(F)(F)F)cc2OC[C@H]1Br
InChIInChI=1S/C10H6BrF3O2/c11-7-4-16-8-3-5(10(12,13)14)1-2-6(8)9(7)15/h1-3,7H,4H2/t7-/m1/s1
InChIKeyFKHLIRGJOLZAEX-SSDOTTSWSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.05
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one
CID 172506984
2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid
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(3S,4S)-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-ol
CID 177205428
4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine
CID 71242630
[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methanol
CID 73424795
3-methyl-7-(trifluoromethyl)-3H-quinolin-4-one
CID 171372912
7-fluoro-3-methoxy-2,3-dihydrochromen-4-one
CID 130039343
CID 173441147
CID 173441147
(3R)-7-fluoro-3-methyl-2,3-dihydrochromen-4-one
CID 97050179
5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
CID 83397414
(3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 71183243
(4R)-4-[3-(trifluoromethyl)phenyl]oxolan-2-one
CID 71698017

Frequently Asked Questions

What is the IUPAC name of (3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one (CID 177204866) is (3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one is O=C1c2ccc(C(F)(F)F)cc2OC[C@H]1Br.
What is the InChIKey of (3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one?
The InChIKey is FKHLIRGJOLZAEX-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H6BrF3O2/c11-7-4-16-8-3-5(10(12,13)14)1-2-6(8)9(7)15/h1-3,7H,4H2/t7-/m1/s1.
What are the key properties of (3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one?
(3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one has a molecular weight of 295.05 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 177204866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).