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

C21H17ClF6O3 — CID 87553375

IUPAC(2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C(CC1CC1)c1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)c(OCC(F)(F)F)c1
InChIInChI=1S/C21H17ClF6O3/c22-16-8-13(15(19(29)30)7-11-1-2-11)9-17(31-10-20(23,24)25)18(16)12-3-5-14(6-4-12)21(26,27)28/h3-6,8-9,11,15H,1-2,7,10H2,(H,29,30)
InChIKeyJIEPTXUGRDHLEI-UHFFFAOYSA-N
MW466.81 g/mol
LogP6.94
Rot. Bonds7

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

(2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 87553375) has the molecular formula C21H17ClF6O3 and a molecular weight of 466.81 g/mol. Its IUPAC name is (2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
PubChem CID87553375
Molecular FormulaC21H17ClF6O3
Molecular Weight466.81 g/mol
Exact Mass466.08
IUPAC Name(2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C(CC1CC1)c1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)c(OCC(F)(F)F)c1
InChIInChI=1S/C21H17ClF6O3/c22-16-8-13(15(19(29)30)7-11-1-2-11)9-17(31-10-20(23,24)25)18(16)12-3-5-14(6-4-12)21(26,27)28/h3-6,8-9,11,15H,1-2,7,10H2,(H,29,30)
InChIKeyJIEPTXUGRDHLEI-UHFFFAOYSA-N
XLogP6.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.81
LogP ≤ 56.94
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-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid (CID 87553375) is (2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid is O=C(O)C(CC1CC1)c1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)c(OCC(F)(F)F)c1.
What is the InChIKey of (2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is JIEPTXUGRDHLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF6O3/c22-16-8-13(15(19(29)30)7-11-1-2-11)9-17(31-10-20(23,24)25)18(16)12-3-5-14(6-4-12)21(26,27)28/h3-6,8-9,11,15H,1-2,7,10H2,(H,29,30).
What are the key properties of (2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid?
(2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 466.81 g/mol, XLogP of 6.94, 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-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 87553375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).