3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline

C18H20F3N3 — CID 135127202

IUPAC3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline
SMILESNc1cccc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C18H20F3N3/c19-18(20,21)15-4-6-17(7-5-15)24-10-8-23(9-11-24)13-14-2-1-3-16(22)12-14/h1-7,12H,8-11,13,22H2
InChIKeyFYOIPYDEBHZTFZ-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.61
Rot. Bonds3

About 3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline

3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline (PubChem CID 135127202) has the molecular formula C18H20F3N3 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline
PubChem CID135127202
Molecular FormulaC18H20F3N3
Molecular Weight335.37 g/mol
Exact Mass335.16
IUPAC Name3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline
SMILESNc1cccc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C18H20F3N3/c19-18(20,21)15-4-6-17(7-5-15)24-10-8-23(9-11-24)13-14-2-1-3-16(22)12-14/h1-7,12H,8-11,13,22H2
InChIKeyFYOIPYDEBHZTFZ-UHFFFAOYSA-N
XLogP3.61
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 135126748
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline
CID 142814908
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
3-(azepan-1-ylmethyl)aniline
CID 6484183
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate
CID 135127201
3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline
CID 15495103
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
5-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120898152
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736
1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine
CID 63392477

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline?
The IUPAC name of 3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline (CID 135127202) is 3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline.
What is the SMILES notation for 3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline?
The canonical SMILES for 3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline is Nc1cccc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline?
The InChIKey is FYOIPYDEBHZTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3/c19-18(20,21)15-4-6-17(7-5-15)24-10-8-23(9-11-24)13-14-2-1-3-16(22)12-14/h1-7,12H,8-11,13,22H2.
What are the key properties of 3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline?
3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline has a molecular weight of 335.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline is sourced from PubChem (CID 135127202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).