1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate

C14H14BrF6N3O2 — CID 89480970

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(Nc2cccc(Br)n2)CC1
InChIInChI=1S/C14H14BrF6N3O2/c15-9-2-1-3-10(23-9)22-8-4-6-24(7-5-8)12(25)26-11(13(16,17)18)14(19,20)21/h1-3,8,11H,4-7H2,(H,22,23)
InChIKeyOMBBJCRDTXXANK-UHFFFAOYSA-N
MW450.18 g/mol
LogP4.35
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 89480970) has the molecular formula C14H14BrF6N3O2 and a molecular weight of 450.18 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID89480970
Molecular FormulaC14H14BrF6N3O2
Molecular Weight450.18 g/mol
Exact Mass449.02
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(Nc2cccc(Br)n2)CC1
InChIInChI=1S/C14H14BrF6N3O2/c15-9-2-1-3-10(23-9)22-8-4-6-24(7-5-8)12(25)26-11(13(16,17)18)14(19,20)21/h1-3,8,11H,4-7H2,(H,22,23)
InChIKeyOMBBJCRDTXXANK-UHFFFAOYSA-N
XLogP4.35
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.18
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 89480785
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 89480837
2-[4-[(6-bromo-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 114156475
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1H-indazol-6-ylcarbamoylamino)piperidine-1-carboxylate
CID 89480646
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015
methyl 3-[(6-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71996052
ethyl 4-[(2,6-dimethylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 60726756
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate
CID 89480812
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
CID 71656799
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate
CID 152567201
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate (CID 89480970) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(Nc2cccc(Br)n2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is OMBBJCRDTXXANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF6N3O2/c15-9-2-1-3-10(23-9)22-8-4-6-24(7-5-8)12(25)26-11(13(16,17)18)14(19,20)21/h1-3,8,11H,4-7H2,(H,22,23).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 450.18 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 89480970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).