3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid

C18H19F3O3 — CID 68833126

IUPAC3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid
SMILESCCCCc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)O
InChIInChI=1S/C18H19F3O3/c1-2-3-4-15-13(7-10-17(22)23)11-16(24-15)12-5-8-14(9-6-12)18(19,20)21/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,22,23)
InChIKeyAEDDUOXGWCAVEY-UHFFFAOYSA-N
MW340.34 g/mol
LogP5.33
Rot. Bonds7

About 3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid

3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid (PubChem CID 68833126) has the molecular formula C18H19F3O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid
PubChem CID68833126
Molecular FormulaC18H19F3O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid
SMILESCCCCc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)O
InChIInChI=1S/C18H19F3O3/c1-2-3-4-15-13(7-10-17(22)23)11-16(24-15)12-5-8-14(9-6-12)18(19,20)21/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,22,23)
InChIKeyAEDDUOXGWCAVEY-UHFFFAOYSA-N
XLogP5.33
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.34
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-butyl-5-(trifluoromethyl)phenyl]acetic acid
CID 73333008
2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenyl]acetic acid
CID 23074326
[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methanamine
CID 121237669
2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 142869575
5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one
CID 164679300
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
methyl 2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylate
CID 68512214
3-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propanoic acid
CID 115087405
3-[4-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]propanoic acid
CID 105423991
2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid
CID 2778104
2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid
CID 23074271
3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
CID 69211889

Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid?
The IUPAC name of 3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid (CID 68833126) is 3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid?
The canonical SMILES for 3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid is CCCCc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)O.
What is the InChIKey of 3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid?
The InChIKey is AEDDUOXGWCAVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O3/c1-2-3-4-15-13(7-10-17(22)23)11-16(24-15)12-5-8-14(9-6-12)18(19,20)21/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,22,23).
What are the key properties of 3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid?
3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid has a molecular weight of 340.34 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid is sourced from PubChem (CID 68833126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).