2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide

C15H20ClF3N4 — CID 169369186

IUPAC2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide
SMILESCN1CCN(Cc2cc(/N=C(/N)CCl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H20ClF3N4/c1-22-2-4-23(5-3-22)10-11-6-12(15(17,18)19)8-13(7-11)21-14(20)9-16/h6-8H,2-5,9-10H2,1H3,(H2,20,21)
InChIKeyWFVMWTYTJISFQT-UHFFFAOYSA-N
MW348.80 g/mol
LogP2.68
Rot. Bonds4

About 2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide

2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide (PubChem CID 169369186) has the molecular formula C15H20ClF3N4 and a molecular weight of 348.80 g/mol. Its IUPAC name is 2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide
PubChem CID169369186
Molecular FormulaC15H20ClF3N4
Molecular Weight348.80 g/mol
Exact Mass348.13
IUPAC Name2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide
SMILESCN1CCN(Cc2cc(/N=C(/N)CCl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H20ClF3N4/c1-22-2-4-23(5-3-22)10-11-6-12(15(17,18)19)8-13(7-11)21-14(20)9-16/h6-8H,2-5,9-10H2,1H3,(H2,20,21)
InChIKeyWFVMWTYTJISFQT-UHFFFAOYSA-N
XLogP2.68
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

N'-[3,5-bis(trifluoromethyl)phenyl]-2-chloroethanimidamide
CID 169369581
N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 123362955
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 58659410
1-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 118088070
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420161
1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane
CID 132917367
2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide
CID 169367697
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine
CID 138985674
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 120834544
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one
CID 90903203

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide (CID 169369186) is 2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide is CN1CCN(Cc2cc(/N=C(/N)CCl)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide?
The InChIKey is WFVMWTYTJISFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N4/c1-22-2-4-23(5-3-22)10-11-6-12(15(17,18)19)8-13(7-11)21-14(20)9-16/h6-8H,2-5,9-10H2,1H3,(H2,20,21).
What are the key properties of 2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide?
2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide has a molecular weight of 348.80 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide is sourced from PubChem (CID 169369186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).