2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid

C10H8ClF3O3 — CID 67067400

IUPAC2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid
SMILESO=C(O)C(OCCCl)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H8ClF3O3/c11-1-2-17-9(10(15)16)5-3-6(12)8(14)7(13)4-5/h3-4,9H,1-2H2,(H,15,16)
InChIKeyYDSWOZKMXZMDNI-UHFFFAOYSA-N
MW268.62 g/mol
LogP2.48
Rot. Bonds5

About 2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid

2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid (PubChem CID 67067400) has the molecular formula C10H8ClF3O3 and a molecular weight of 268.62 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid
PubChem CID67067400
Molecular FormulaC10H8ClF3O3
Molecular Weight268.62 g/mol
Exact Mass268.01
IUPAC Name2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid
SMILESO=C(O)C(OCCCl)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H8ClF3O3/c11-1-2-17-9(10(15)16)5-3-6(12)8(14)7(13)4-5/h3-4,9H,1-2H2,(H,15,16)
InChIKeyYDSWOZKMXZMDNI-UHFFFAOYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethoxy)-2-(4-chlorophenyl)acetic acid
CID 83223627
2-(2-chloroethoxy)-2-(2,5-difluorophenyl)acetic acid
CID 83223794
2-(3,5-dichlorophenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83224723
2-(3-chloro-4-fluorophenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83224161
2-(4-bromo-3-fluorophenyl)-2-propoxyacetic acid
CID 83224609
2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 170823796
2-(2-chloroethoxy)-1,2-diphenylethanone
CID 12628444
2-(3-chloro-4-fluorophenyl)-2-ethoxyacetic acid
CID 83224808
2-(3-fluorophenyl)-2-propoxyacetic acid
CID 83224812
2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83224437
1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 160875885
2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 66207167

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid?
The IUPAC name of 2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid (CID 67067400) is 2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid.
What is the SMILES notation for 2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid?
The canonical SMILES for 2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid is O=C(O)C(OCCCl)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid?
The InChIKey is YDSWOZKMXZMDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O3/c11-1-2-17-9(10(15)16)5-3-6(12)8(14)7(13)4-5/h3-4,9H,1-2H2,(H,15,16).
What are the key properties of 2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid?
2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid has a molecular weight of 268.62 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-2-(3,4,5-trifluorophenyl)acetic acid is sourced from PubChem (CID 67067400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).