2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide

C19H20ClF3N4 — CID 169367697

IUPAC2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H20ClF3N4/c20-13-18(24)25-15-4-6-16(7-5-15)26-8-10-27(11-9-26)17-3-1-2-14(12-17)19(21,22)23/h1-7,12H,8-11,13H2,(H2,24,25)
InChIKeyLOEQYCIYMPTUOT-UHFFFAOYSA-N
MW396.84 g/mol
LogP4.26
Rot. Bonds4

About 2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide

2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide (PubChem CID 169367697) has the molecular formula C19H20ClF3N4 and a molecular weight of 396.84 g/mol. Its IUPAC name is 2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide
PubChem CID169367697
Molecular FormulaC19H20ClF3N4
Molecular Weight396.84 g/mol
Exact Mass396.13
IUPAC Name2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H20ClF3N4/c20-13-18(24)25-15-4-6-16(7-5-15)26-8-10-27(11-9-26)17-3-1-2-14(12-17)19(21,22)23/h1-7,12H,8-11,13H2,(H2,24,25)
InChIKeyLOEQYCIYMPTUOT-UHFFFAOYSA-N
XLogP4.26
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169354149
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
N'-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-chloroethanimidamide
CID 169366916
1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 77051345
2-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 110930670
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 173434640

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide (CID 169367697) is 2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide is N/C(CCl)=N/c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide?
The InChIKey is LOEQYCIYMPTUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4/c20-13-18(24)25-15-4-6-16(7-5-15)26-8-10-27(11-9-26)17-3-1-2-14(12-17)19(21,22)23/h1-7,12H,8-11,13H2,(H2,24,25).
What are the key properties of 2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide?
2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide has a molecular weight of 396.84 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide is sourced from PubChem (CID 169367697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).