1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate

C19H23F3N2O2 — CID 134509420

IUPAC1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate
SMILESCC#Cc1cc(C)ccc1CN1CCN(C(=O)OC(C)C(F)(F)F)CC1
InChIInChI=1S/C19H23F3N2O2/c1-4-5-16-12-14(2)6-7-17(16)13-23-8-10-24(11-9-23)18(25)26-15(3)19(20,21)22/h6-7,12,15H,8-11,13H2,1-3H3
InChIKeyZONYCYUXKMNIJY-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.57
Rot. Bonds3

About 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate

1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 134509420) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate
PubChem CID134509420
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate
SMILESCC#Cc1cc(C)ccc1CN1CCN(C(=O)OC(C)C(F)(F)F)CC1
InChIInChI=1S/C19H23F3N2O2/c1-4-5-16-12-14(2)6-7-17(16)13-23-8-10-24(11-9-23)18(25)26-15(3)19(20,21)22/h6-7,12,15H,8-11,13H2,1-3H3
InChIKeyZONYCYUXKMNIJY-UHFFFAOYSA-N
XLogP3.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839
4-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]morpholine-3-carboxylic acid
CID 130455555
2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid
CID 162242868
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
CID 152812921
4-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]morpholine-2-carboxylic acid;1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]pyrrolidine-3-carboxylic acid
CID 161069253
3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
CID 134507789
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 122549383
1-[2-methyl-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylic acid
CID 130455557
1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 122549670
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]morpholine-3-carboxylic acid
CID 122549421
bis(carbon dioxide);1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[4-(2,2-dimethylpropyl)piperazine-1-carbonyl]-4-methylphenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-(4-methylpiperazine-1-carbonyl)phenyl]methyl]piperazine-1-carboxylate
CID 160513971
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]-1-methylpiperazine-2-carboxylic acid
CID 161060563

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate (CID 134509420) is 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate is CC#Cc1cc(C)ccc1CN1CCN(C(=O)OC(C)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is ZONYCYUXKMNIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c1-4-5-16-12-14(2)6-7-17(16)13-23-8-10-24(11-9-23)18(25)26-15(3)19(20,21)22/h6-7,12,15H,8-11,13H2,1-3H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate?
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 368.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134509420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).