1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene

C28H31F3 — CID 178057958

IUPAC1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene
SMILESCC(C)c1cccc(C[C@H](C)c2cccc(CC(C)c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C28H31F3/c1-19(2)25-9-5-7-22(17-25)16-21(4)26-10-6-8-23(18-26)15-20(3)24-11-13-27(14-12-24)28(29,30)31/h5-14,17-21H,15-16H2,1-4H3/t20?,21-/m0/s1
InChIKeyPOUHCLNRHUAUGC-LBAQZLPGSA-N
MW424.55 g/mol
LogP8.52
Rot. Bonds7

About 1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene

1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene (PubChem CID 178057958) has the molecular formula C28H31F3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene.

Molecular Properties

Compound Name1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene
PubChem CID178057958
Molecular FormulaC28H31F3
Molecular Weight424.55 g/mol
Exact Mass424.24
IUPAC Name1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene
SMILESCC(C)c1cccc(C[C@H](C)c2cccc(CC(C)c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C28H31F3/c1-19(2)25-9-5-7-22(17-25)16-21(4)26-10-6-8-23(18-26)15-20(3)24-11-13-27(14-12-24)28(29,30)31/h5-14,17-21H,15-16H2,1-4H3/t20?,21-/m0/s1
InChIKeyPOUHCLNRHUAUGC-LBAQZLPGSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene?
The IUPAC name of 1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene (CID 178057958) is 1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene.
What is the SMILES notation for 1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene?
The canonical SMILES for 1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene is CC(C)c1cccc(C[C@H](C)c2cccc(CC(C)c3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of 1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene?
The InChIKey is POUHCLNRHUAUGC-LBAQZLPGSA-N. The full InChI is InChI=1S/C28H31F3/c1-19(2)25-9-5-7-22(17-25)16-21(4)26-10-6-8-23(18-26)15-20(3)24-11-13-27(14-12-24)28(29,30)31/h5-14,17-21H,15-16H2,1-4H3/t20?,21-/m0/s1.
What are the key properties of 1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene?
1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene has a molecular weight of 424.55 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene is sourced from PubChem (CID 178057958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).