2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol

C13H16ClF3N2O — CID 82979240

IUPAC2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
SMILESOc1ccc(CN2CCN(CC(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C13H16ClF3N2O/c14-11-7-10(1-2-12(11)20)8-18-3-5-19(6-4-18)9-13(15,16)17/h1-2,7,20H,3-6,8-9H2
InChIKeyIPDPWMKKUMMOAJ-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.73
Rot. Bonds3

About 2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol

2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol (PubChem CID 82979240) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
PubChem CID82979240
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
SMILESOc1ccc(CN2CCN(CC(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C13H16ClF3N2O/c14-11-7-10(1-2-12(11)20)8-18-3-5-19(6-4-18)9-13(15,16)17/h1-2,7,20H,3-6,8-9H2
InChIKeyIPDPWMKKUMMOAJ-UHFFFAOYSA-N
XLogP2.73
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(pyrrolidin-1-ylmethyl)phenol
CID 78960004
2-chloro-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenol
CID 82981318
2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 82980522
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
4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride
CID 139211314
4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol
CID 10381970
2-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]phenol
CID 113282904
2-chloro-4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenol
CID 82980138
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061313
1-[[4-(2-methylpropyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 155207572
3-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062881

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol (CID 82979240) is 2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol is Oc1ccc(CN2CCN(CC(F)(F)F)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol?
The InChIKey is IPDPWMKKUMMOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O/c14-11-7-10(1-2-12(11)20)8-18-3-5-19(6-4-18)9-13(15,16)17/h1-2,7,20H,3-6,8-9H2.
What are the key properties of 2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol?
2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol has a molecular weight of 308.73 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 82979240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).