4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride

C13H14ClF3N2O — CID 154686719

IUPAC4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride
SMILESCN1CCN(c2ccc(C(=O)Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H14ClF3N2O/c1-18-4-6-19(7-5-18)11-3-2-9(12(14)20)8-10(11)13(15,16)17/h2-3,8H,4-7H2,1H3
InChIKeyCKSGCRMSYOIVER-UHFFFAOYSA-N
MW306.72 g/mol
LogP2.84
Rot. Bonds2

About 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride

4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride (PubChem CID 154686719) has the molecular formula C13H14ClF3N2O and a molecular weight of 306.72 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride
PubChem CID154686719
Molecular FormulaC13H14ClF3N2O
Molecular Weight306.72 g/mol
Exact Mass306.07
IUPAC Name4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride
SMILESCN1CCN(c2ccc(C(=O)Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H14ClF3N2O/c1-18-4-6-19(7-5-18)11-3-2-9(12(14)20)8-10(11)13(15,16)17/h2-3,8H,4-7H2,1H3
InChIKeyCKSGCRMSYOIVER-UHFFFAOYSA-N
XLogP2.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 107078953
4-(4-methylpiperazin-1-yl)-N-quinolin-8-yl-3-(trifluoromethyl)benzamide
CID 171512798
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 86712573
4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 151465294
5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 155044230
1-methyl-3-[4-methyl-2-(trifluoromethyl)phenyl]imidazolidine
CID 131995664
4-morpholin-4-yl-3-(trifluoromethyl)benzohydrazide
CID 146425073
methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate
CID 15429055
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine
CID 113080128
6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 53327817

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride (CID 154686719) is 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride is CN1CCN(c2ccc(C(=O)Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride?
The InChIKey is CKSGCRMSYOIVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O/c1-18-4-6-19(7-5-18)11-3-2-9(12(14)20)8-10(11)13(15,16)17/h2-3,8H,4-7H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride?
4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride has a molecular weight of 306.72 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 154686719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).