(2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C21H19ClF6O3 — CID 87554302

IUPAC(2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H19ClF6O3/c1-11(2)7-16(19(29)30)13-8-15(12-3-5-14(6-4-12)21(26,27)28)18(17(22)9-13)31-10-20(23,24)25/h3-6,8-9,11,16H,7,10H2,1-2H3,(H,29,30)/t16-/m0/s1
InChIKeyFZNKOXNSPPTZCE-INIZCTEOSA-N
MW468.82 g/mol
LogP7.18
Rot. Bonds7

About (2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

(2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 87554302) has the molecular formula C21H19ClF6O3 and a molecular weight of 468.82 g/mol. Its IUPAC name is (2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID87554302
Molecular FormulaC21H19ClF6O3
Molecular Weight468.82 g/mol
Exact Mass468.09
IUPAC Name(2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H19ClF6O3/c1-11(2)7-16(19(29)30)13-8-15(12-3-5-14(6-4-12)21(26,27)28)18(17(22)9-13)31-10-20(23,24)25/h3-6,8-9,11,16H,7,10H2,1-2H3,(H,29,30)/t16-/m0/s1
InChIKeyFZNKOXNSPPTZCE-INIZCTEOSA-N
XLogP7.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.82
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 87554302) is (2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is FZNKOXNSPPTZCE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19ClF6O3/c1-11(2)7-16(19(29)30)13-8-15(12-3-5-14(6-4-12)21(26,27)28)18(17(22)9-13)31-10-20(23,24)25/h3-6,8-9,11,16H,7,10H2,1-2H3,(H,29,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
(2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 468.82 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 87554302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).