(2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C19H17F4NO — CID 172916310

IUPAC(2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESC[C@@H](F)C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H17F4NO/c1-12(20)18(25)24-9-8-14-2-3-15(10-16(14)11-24)13-4-6-17(7-5-13)19(21,22)23/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1
InChIKeySBGBAMLYHBLWPL-GFCCVEGCSA-N
MW351.34 g/mol
LogP4.62
Rot. Bonds2

About (2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

(2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 172916310) has the molecular formula C19H17F4NO and a molecular weight of 351.34 g/mol. Its IUPAC name is (2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID172916310
Molecular FormulaC19H17F4NO
Molecular Weight351.34 g/mol
Exact Mass351.12
IUPAC Name(2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESC[C@@H](F)C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H17F4NO/c1-12(20)18(25)24-9-8-14-2-3-15(10-16(14)11-24)13-4-6-17(7-5-13)19(21,22)23/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1
InChIKeySBGBAMLYHBLWPL-GFCCVEGCSA-N
XLogP4.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of (2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 172916310) is (2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for (2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for (2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is C[C@@H](F)C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of (2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is SBGBAMLYHBLWPL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17F4NO/c1-12(20)18(25)24-9-8-14-2-3-15(10-16(14)11-24)13-4-6-17(7-5-13)19(21,22)23/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
(2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 351.34 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 172916310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).