2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C18H13ClF4O3 — CID 19807760

IUPAC2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)CC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C18H13ClF4O3/c19-14-6-11(18(21,22)23)7-15(20)17(14)26-12-4-3-9-1-2-10(5-16(24)25)13(9)8-12/h3-4,6-8,10H,1-2,5H2,(H,24,25)
InChIKeyGZHURMDDCHNNLT-UHFFFAOYSA-N
MW388.74 g/mol
LogP5.79
Rot. Bonds4

About 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 19807760) has the molecular formula C18H13ClF4O3 and a molecular weight of 388.74 g/mol. Its IUPAC name is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID19807760
Molecular FormulaC18H13ClF4O3
Molecular Weight388.74 g/mol
Exact Mass388.05
IUPAC Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)CC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C18H13ClF4O3/c19-14-6-11(18(21,22)23)7-15(20)17(14)26-12-4-3-9-1-2-10(5-16(24)25)13(9)8-12/h3-4,6-8,10H,1-2,5H2,(H,24,25)
InChIKeyGZHURMDDCHNNLT-UHFFFAOYSA-N
XLogP5.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.74
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid with MolForge

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Related Compounds

2-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)benzyl)malonic acid
CID 54581632
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
cis-(1S,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid
CID 54580626
trans-(1R,2R)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-prop-1-ynylcyclopropane-1-carboxylic acid
CID 54580627
4-[2-Chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid
CID 121447337
4-[2-Chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid
CID 121447462
2-[2-(2-Chloro-4-methylphenoxy)-5-(trifluoromethyl)phenyl]acetic acid
CID 44277236
2-[4-[3,3-Bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid
CID 10158743
3-[4-[3,3-Bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]propanoic acid
CID 10202868
2-[3-Chloro-4-(trifluoromethoxy)phenyl]-3-methylbutanoic acid
CID 12907501
Methyl 3-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 13603285
2-Chloro-3-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 13603286

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 19807760) is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is O=C(O)CC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is GZHURMDDCHNNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4O3/c19-14-6-11(18(21,22)23)7-15(20)17(14)26-12-4-3-9-1-2-10(5-16(24)25)13(9)8-12/h3-4,6-8,10H,1-2,5H2,(H,24,25).
What are the key properties of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 388.74 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 19807760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).