tert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate

C23H20Cl2F3NO3 — CID 89488142

IUPACtert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)C[C@@](C#N)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H20Cl2F3NO3/c1-13-7-14(5-6-18(13)20(31)32-21(2,3)4)19(30)11-22(12-29,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11H2,1-4H3/t22-/m1/s1
InChIKeyAPUYMHMBYZHNAY-JOCHJYFZSA-N
MW486.32 g/mol
LogP6.85
Rot. Bonds5

About tert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate

tert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate (PubChem CID 89488142) has the molecular formula C23H20Cl2F3NO3 and a molecular weight of 486.32 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate
PubChem CID89488142
Molecular FormulaC23H20Cl2F3NO3
Molecular Weight486.32 g/mol
Exact Mass485.08
IUPAC Nametert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)C[C@@](C#N)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H20Cl2F3NO3/c1-13-7-14(5-6-18(13)20(31)32-21(2,3)4)19(30)11-22(12-29,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11H2,1-4H3/t22-/m1/s1
InChIKeyAPUYMHMBYZHNAY-JOCHJYFZSA-N
XLogP6.85
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate (CID 89488142) is tert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate is Cc1cc(C(=O)C[C@@](C#N)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate?
The InChIKey is APUYMHMBYZHNAY-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H20Cl2F3NO3/c1-13-7-14(5-6-18(13)20(31)32-21(2,3)4)19(30)11-22(12-29,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11H2,1-4H3/t22-/m1/s1.
What are the key properties of tert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate?
tert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate has a molecular weight of 486.32 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate is sourced from PubChem (CID 89488142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).