4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid

C18H14BrF3O4 — CID 59492661

IUPAC4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
SMILESO=C(O)CCCOc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C18H14BrF3O4/c19-14-9-10(26-7-3-6-15(23)24)8-13-16(14)11-4-1-2-5-12(11)17(13,25)18(20,21)22/h1-2,4-5,8-9,25H,3,6-7H2,(H,23,24)
InChIKeyWDNCBZJMSQJCOU-UHFFFAOYSA-N
MW431.20 g/mol
LogP4.47
Rot. Bonds5

About 4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid

4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid (PubChem CID 59492661) has the molecular formula C18H14BrF3O4 and a molecular weight of 431.20 g/mol. Its IUPAC name is 4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
PubChem CID59492661
Molecular FormulaC18H14BrF3O4
Molecular Weight431.20 g/mol
Exact Mass430.00
IUPAC Name4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
SMILESO=C(O)CCCOc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C18H14BrF3O4/c19-14-9-10(26-7-3-6-15(23)24)8-13-16(14)11-4-1-2-5-12(11)17(13,25)18(20,21)22/h1-2,4-5,8-9,25H,3,6-7H2,(H,23,24)
InChIKeyWDNCBZJMSQJCOU-UHFFFAOYSA-N
XLogP4.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.20
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
CID 59492679
Ethyl 5-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoate
CID 59492500
5-[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid
CID 59492626
Ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate
CID 59492815
Methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate
CID 59492911
6-[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyhexanoic acid
CID 59492967
3-[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypropanoic acid
CID 59492479
2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985039
2-[4-Bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetic acid
CID 59492997
(1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 67361939
2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 72699703
5-[3-Bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 77273133

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The IUPAC name of 4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid (CID 59492661) is 4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The canonical SMILES for 4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid is O=C(O)CCCOc1cc(Br)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The InChIKey is WDNCBZJMSQJCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3O4/c19-14-9-10(26-7-3-6-15(23)24)8-13-16(14)11-4-1-2-5-12(11)17(13,25)18(20,21)22/h1-2,4-5,8-9,25H,3,6-7H2,(H,23,24).
What are the key properties of 4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid has a molecular weight of 431.20 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid is sourced from PubChem (CID 59492661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).