butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate

C17H21F3N2O3 — CID 108569491

IUPACbutyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H21F3N2O3/c1-2-3-12-25-16(24)22-10-8-21(9-11-22)15(23)13-6-4-5-7-14(13)17(18,19)20/h4-7H,2-3,8-12H2,1H3
InChIKeyRRJCUHJEMAQXDC-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.40
Rot. Bonds4

About butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate

butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate (PubChem CID 108569491) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
PubChem CID108569491
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Namebutyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H21F3N2O3/c1-2-3-12-25-16(24)22-10-8-21(9-11-22)15(23)13-6-4-5-7-14(13)17(18,19)20/h4-7H,2-3,8-12H2,1H3
InChIKeyRRJCUHJEMAQXDC-UHFFFAOYSA-N
XLogP3.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496
butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate
CID 66849865
decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527
pentyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate
CID 174538489
2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 66953178
butyl aziridine-1-carboxylate
CID 12641
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 142687952
butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 135387861
4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 42419626
4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 108536244
[2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 91201426

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate (CID 108569491) is butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate?
The InChIKey is RRJCUHJEMAQXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-2-3-12-25-16(24)22-10-8-21(9-11-22)15(23)13-6-4-5-7-14(13)17(18,19)20/h4-7H,2-3,8-12H2,1H3.
What are the key properties of butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate?
butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108569491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).