2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid

C12H13F3O3 — CID 105345021

IUPAC2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(COCCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c13-12(14,15)5-6-18-8-10-3-1-9(2-4-10)7-11(16)17/h1-4H,5-8H2,(H,16,17)
InChIKeyAYHFSLWPBQXCMM-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.78
Rot. Bonds6

About 2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid

2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid (PubChem CID 105345021) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid
PubChem CID105345021
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(COCCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c13-12(14,15)5-6-18-8-10-3-1-9(2-4-10)7-11(16)17/h1-4H,5-8H2,(H,16,17)
InChIKeyAYHFSLWPBQXCMM-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345019
[4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82953969
2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]propanehydrazide
CID 105351573
2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid
CID 61492419
(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
CID 82958307
4-(3,3-dimethylbutoxymethyl)benzoic acid
CID 66232430
2-[4-(cyclopropylmethoxymethyl)phenyl]acetic acid
CID 105344863
2-[4-[(3-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345017
2-[4-(phenylmethoxymethoxy)phenyl]acetic acid
CID 102939339
2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 107881260
2-[2-(3,3,3-trifluoropropoxymethyl)phenyl]acetohydrazide
CID 82957174
2-[4-(acetyloxymethyl)phenyl]acetic acid
CID 15224349

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid (CID 105345021) is 2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid is O=C(O)Cc1ccc(COCCC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid?
The InChIKey is AYHFSLWPBQXCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c13-12(14,15)5-6-18-8-10-3-1-9(2-4-10)7-11(16)17/h1-4H,5-8H2,(H,16,17).
What are the key properties of 2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid?
2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid has a molecular weight of 262.23 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid is sourced from PubChem (CID 105345021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).