4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride

C14H19Cl2F3N2O2 — CID 139211314

IUPAC4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc(CN2CCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C14H17F3N2O2.2ClH/c15-14(16,17)10-19-7-5-18(6-8-19)9-11-1-3-12(4-2-11)13(20)21;;/h1-4H,5-10H2,(H,20,21);2*1H
InChIKeyRKDCSWVYYGOWSD-UHFFFAOYSA-N
MW375.22 g/mol
LogP2.91
Rot. Bonds4

About 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride

4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride (PubChem CID 139211314) has the molecular formula C14H19Cl2F3N2O2 and a molecular weight of 375.22 g/mol. Its IUPAC name is 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride
PubChem CID139211314
Molecular FormulaC14H19Cl2F3N2O2
Molecular Weight375.22 g/mol
Exact Mass374.08
IUPAC Name4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc(CN2CCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C14H17F3N2O2.2ClH/c15-14(16,17)10-19-7-5-18(6-8-19)9-11-1-3-12(4-2-11)13(20)21;;/h1-4H,5-10H2,(H,20,21);2*1H
InChIKeyRKDCSWVYYGOWSD-UHFFFAOYSA-N
XLogP2.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride with MolForge

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Related Compounds

1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 52542822
[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 62966668
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
1-[[4-(2-methylpropyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 155207572
2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
CID 82979240
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid
CID 122035157
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
[4-(imidazol-1-ylmethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346774
4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid
CID 62935868
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride?
The IUPAC name of 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride (CID 139211314) is 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride?
The canonical SMILES for 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride is Cl.Cl.O=C(O)c1ccc(CN2CCN(CC(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride?
The InChIKey is RKDCSWVYYGOWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2.2ClH/c15-14(16,17)10-19-7-5-18(6-8-19)9-11-1-3-12(4-2-11)13(20)21;;/h1-4H,5-10H2,(H,20,21);2*1H.
What are the key properties of 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride?
4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride has a molecular weight of 375.22 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 139211314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).