3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid

C11H9ClF4O2 — CID 82534840

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Cc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H9ClF4O2/c12-8-4-6(1-2-9(8)13)3-7(5-10(17)18)11(14,15)16/h1-2,4,7H,3,5H2,(H,17,18)
InChIKeyZEFAAZIKBWMONA-UHFFFAOYSA-N
MW284.64 g/mol
LogP3.67
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid

3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid (PubChem CID 82534840) has the molecular formula C11H9ClF4O2 and a molecular weight of 284.64 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid
PubChem CID82534840
Molecular FormulaC11H9ClF4O2
Molecular Weight284.64 g/mol
Exact Mass284.02
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Cc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H9ClF4O2/c12-8-4-6(1-2-9(8)13)3-7(5-10(17)18)11(14,15)16/h1-2,4,7H,3,5H2,(H,17,18)
InChIKeyZEFAAZIKBWMONA-UHFFFAOYSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.64
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 82534338
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid
CID 102330963
4-[(3-chloro-4-fluorophenyl)methyl]benzoic acid
CID 116927199
3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82134465
3-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)propanoic acid
CID 103038733
1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-ol
CID 103039007
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one
CID 103039327
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
2-[(3-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)propan-1-ol
CID 103041980
5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one
CID 159945901
3-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103344031

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid (CID 82534840) is 3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid is O=C(O)CC(Cc1ccc(F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is ZEFAAZIKBWMONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O2/c12-8-4-6(1-2-9(8)13)3-7(5-10(17)18)11(14,15)16/h1-2,4,7H,3,5H2,(H,17,18).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid?
3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 284.64 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 82534840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).