(1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole

C18H14F5N — CID 138984904

IUPAC(1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole
SMILESCC(C)[C@@]1(c2ccc(F)cc2)N=C(C(F)(F)F)c2cc(F)ccc21
InChIInChI=1S/C18H14F5N/c1-10(2)17(11-3-5-12(19)6-4-11)15-8-7-13(20)9-14(15)16(24-17)18(21,22)23/h3-10H,1-2H3/t17-/m0/s1
InChIKeyKTEXYRZVWCWOCT-KRWDZBQOSA-N
MW339.31 g/mol
LogP5.23
Rot. Bonds2

About (1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole

(1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole (PubChem CID 138984904) has the molecular formula C18H14F5N and a molecular weight of 339.31 g/mol. Its IUPAC name is (1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole.

Molecular Properties

Compound Name(1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole
PubChem CID138984904
Molecular FormulaC18H14F5N
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name(1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole
SMILESCC(C)[C@@]1(c2ccc(F)cc2)N=C(C(F)(F)F)c2cc(F)ccc21
InChIInChI=1S/C18H14F5N/c1-10(2)17(11-3-5-12(19)6-4-11)15-8-7-13(20)9-14(15)16(24-17)18(21,22)23/h3-10H,1-2H3/t17-/m0/s1
InChIKeyKTEXYRZVWCWOCT-KRWDZBQOSA-N
XLogP5.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.31
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole?
The IUPAC name of (1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole (CID 138984904) is (1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole.
What is the SMILES notation for (1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole?
The canonical SMILES for (1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole is CC(C)[C@@]1(c2ccc(F)cc2)N=C(C(F)(F)F)c2cc(F)ccc21.
What is the InChIKey of (1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole?
The InChIKey is KTEXYRZVWCWOCT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14F5N/c1-10(2)17(11-3-5-12(19)6-4-11)15-8-7-13(20)9-14(15)16(24-17)18(21,22)23/h3-10H,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole?
(1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole has a molecular weight of 339.31 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-fluoro-1-(4-fluorophenyl)-1-propan-2-yl-3-(trifluoromethyl)isoindole is sourced from PubChem (CID 138984904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).