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

C21H22ClF3O3S — CID 68731998

IUPAC2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
SMILESCSc1ccc(-c2cc(C(CC(C)C)C(=O)O)cc(Cl)c2OCC(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3O3S/c1-12(2)8-17(20(26)27)14-9-16(13-4-6-15(29-3)7-5-13)19(18(22)10-14)28-11-21(23,24)25/h4-7,9-10,12,17H,8,11H2,1-3H3,(H,26,27)
InChIKeyHTRNUTWZMDRAGA-UHFFFAOYSA-N
MW446.92 g/mol
LogP6.88
Rot. Bonds8

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

2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid (PubChem CID 68731998) has the molecular formula C21H22ClF3O3S and a molecular weight of 446.92 g/mol. Its IUPAC name is 2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
PubChem CID68731998
Molecular FormulaC21H22ClF3O3S
Molecular Weight446.92 g/mol
Exact Mass446.09
IUPAC Name2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
SMILESCSc1ccc(-c2cc(C(CC(C)C)C(=O)O)cc(Cl)c2OCC(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3O3S/c1-12(2)8-17(20(26)27)14-9-16(13-4-6-15(29-3)7-5-13)19(18(22)10-14)28-11-21(23,24)25/h4-7,9-10,12,17H,8,11H2,1-3H3,(H,26,27)
InChIKeyHTRNUTWZMDRAGA-UHFFFAOYSA-N
XLogP6.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.92
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 87554302
(2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid
CID 87564387
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004816
2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
CID 66940365
2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004794
1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol
CID 163443976
2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid
CID 68731969
2-(3,5-difluorophenyl)-4-methylpentanoic acid
CID 82081315
2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25268358
ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 58150556
2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004709

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid (CID 68731998) is 2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid is CSc1ccc(-c2cc(C(CC(C)C)C(=O)O)cc(Cl)c2OCC(F)(F)F)cc1.
What is the InChIKey of 2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid?
The InChIKey is HTRNUTWZMDRAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3O3S/c1-12(2)8-17(20(26)27)14-9-16(13-4-6-15(29-3)7-5-13)19(18(22)10-14)28-11-21(23,24)25/h4-7,9-10,12,17H,8,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid?
2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid has a molecular weight of 446.92 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 68731998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).