6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one

C14H14F4O2 — CID 175050793

IUPAC6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one
SMILESCC(C)(CC1COc2ccc(F)cc2C1=O)C(F)(F)F
InChIInChI=1S/C14H14F4O2/c1-13(2,14(16,17)18)6-8-7-20-11-4-3-9(15)5-10(11)12(8)19/h3-5,8H,6-7H2,1-2H3
InChIKeyBDPXOGHDPGUCPW-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.00
Rot. Bonds2

About 6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one

6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one (PubChem CID 175050793) has the molecular formula C14H14F4O2 and a molecular weight of 290.26 g/mol. Its IUPAC name is 6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one
PubChem CID175050793
Molecular FormulaC14H14F4O2
Molecular Weight290.26 g/mol
Exact Mass290.09
IUPAC Name6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one
SMILESCC(C)(CC1COc2ccc(F)cc2C1=O)C(F)(F)F
InChIInChI=1S/C14H14F4O2/c1-13(2,14(16,17)18)6-8-7-20-11-4-3-9(15)5-10(11)12(8)19/h3-5,8H,6-7H2,1-2H3
InChIKeyBDPXOGHDPGUCPW-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one (CID 175050793) is 6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one is CC(C)(CC1COc2ccc(F)cc2C1=O)C(F)(F)F.
What is the InChIKey of 6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one?
The InChIKey is BDPXOGHDPGUCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O2/c1-13(2,14(16,17)18)6-8-7-20-11-4-3-9(15)5-10(11)12(8)19/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one?
6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one has a molecular weight of 290.26 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 175050793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).