2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid

C10H7F5O3 — CID 97180326

IUPAC2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid
SMILESO=C(O)CO[C@@H](c1ccc(F)cc1F)C(F)(F)F
InChIInChI=1S/C10H7F5O3/c11-5-1-2-6(7(12)3-5)9(10(13,14)15)18-4-8(16)17/h1-3,9H,4H2,(H,16,17)/t9-/m0/s1
InChIKeyBIYMMDZQTGOBBC-VIFPVBQESA-N
MW270.15 g/mol
LogP2.67
Rot. Bonds4

About 2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid

2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid (PubChem CID 97180326) has the molecular formula C10H7F5O3 and a molecular weight of 270.15 g/mol. Its IUPAC name is 2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid.

Molecular Properties

Compound Name2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid
PubChem CID97180326
Molecular FormulaC10H7F5O3
Molecular Weight270.15 g/mol
Exact Mass270.03
IUPAC Name2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid
SMILESO=C(O)CO[C@@H](c1ccc(F)cc1F)C(F)(F)F
InChIInChI=1S/C10H7F5O3/c11-5-1-2-6(7(12)3-5)9(10(13,14)15)18-4-8(16)17/h1-3,9H,4H2,(H,16,17)/t9-/m0/s1
InChIKeyBIYMMDZQTGOBBC-VIFPVBQESA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid?
The IUPAC name of 2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid (CID 97180326) is 2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid.
What is the SMILES notation for 2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid?
The canonical SMILES for 2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid is O=C(O)CO[C@@H](c1ccc(F)cc1F)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid?
The InChIKey is BIYMMDZQTGOBBC-VIFPVBQESA-N. The full InChI is InChI=1S/C10H7F5O3/c11-5-1-2-6(7(12)3-5)9(10(13,14)15)18-4-8(16)17/h1-3,9H,4H2,(H,16,17)/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid?
2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid has a molecular weight of 270.15 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethoxy]acetic acid is sourced from PubChem (CID 97180326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).