4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid

C14H17F3N2O2 — CID 175746018

IUPAC4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(CCC(F)(F)F)CC2)cc1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)5-6-18-7-9-19(10-8-18)12-3-1-11(2-4-12)13(20)21/h1-4H,5-10H2,(H,20,21)
InChIKeyQRYAHXCWFGZOBQ-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.46
Rot. Bonds4

About 4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid

4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid (PubChem CID 175746018) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid
PubChem CID175746018
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(CCC(F)(F)F)CC2)cc1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)5-6-18-7-9-19(10-8-18)12-3-1-11(2-4-12)13(20)21/h1-4H,5-10H2,(H,20,21)
InChIKeyQRYAHXCWFGZOBQ-UHFFFAOYSA-N
XLogP2.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-4-(3,3,3-trifluoropropyl)piperazine
CID 141293309
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
[4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]azanide
CID 158330325
4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid
CID 138039616
4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
CID 55150925
1-(3,3,3-trifluoropropyl)piperidine-4-carboxylic acid
CID 59333911
N-carbamoyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 75431410
3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanoic acid
CID 134069455
methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate
CID 70761890
3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid
CID 82124984

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid (CID 175746018) is 4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(CCC(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid?
The InChIKey is QRYAHXCWFGZOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)5-6-18-7-9-19(10-8-18)12-3-1-11(2-4-12)13(20)21/h1-4H,5-10H2,(H,20,21).
What are the key properties of 4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid?
4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid has a molecular weight of 302.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 175746018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).