[4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone

C14H14F3N3O2 — CID 169353337

IUPAC[4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(N=C=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H14F3N3O2/c1-19-4-6-20(7-5-19)13(22)11-3-2-10(18-9-21)8-12(11)14(15,16)17/h2-3,8H,4-7H2,1H3
InChIKeyCIUNMFOZRGYAFG-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.06
Rot. Bonds2

About [4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone

[4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 169353337) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is [4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID169353337
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name[4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(N=C=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H14F3N3O2/c1-19-4-6-20(7-5-19)13(22)11-3-2-10(18-9-21)8-12(11)14(15,16)17/h2-3,8H,4-7H2,1H3
InChIKeyCIUNMFOZRGYAFG-UHFFFAOYSA-N
XLogP2.06
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 161210202
dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168569868
N-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]acetamide
CID 139993358
[4-bromo-2-(trifluoromethyl)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 107332906
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
[4-bromo-2-(trifluoromethyl)phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103925332
methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564965
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
(4,4-difluoropiperidin-1-yl)-[4-iodo-2-(trifluoromethyl)phenyl]methanone
CID 171921571
1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 103925258
4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid
CID 58794660
(4-isocyanatophenyl)-pyrrolidin-1-ylmethanone
CID 169352842

Frequently Asked Questions

What is the IUPAC name of [4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone (CID 169353337) is [4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(N=C=O)cc2C(F)(F)F)CC1.
What is the InChIKey of [4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CIUNMFOZRGYAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-19-4-6-20(7-5-19)13(22)11-3-2-10(18-9-21)8-12(11)14(15,16)17/h2-3,8H,4-7H2,1H3.
What are the key properties of [4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 313.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 169353337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).