tert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H22BrF3N2O3 — CID 118202689

IUPACtert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNc2ccc(OC(F)(F)F)cc2Br)CC1
InChIInChI=1S/C18H22BrF3N2O3/c1-17(2,3)27-16(25)24-8-6-12(7-9-24)11-23-15-5-4-13(10-14(15)19)26-18(20,21)22/h4-6,10,23H,7-9,11H2,1-3H3
InChIKeyXTKUBXPKFBCXMY-UHFFFAOYSA-N
MW451.28 g/mol
LogP5.33
Rot. Bonds4

About tert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118202689) has the molecular formula C18H22BrF3N2O3 and a molecular weight of 451.28 g/mol. Its IUPAC name is tert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118202689
Molecular FormulaC18H22BrF3N2O3
Molecular Weight451.28 g/mol
Exact Mass450.08
IUPAC Nametert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNc2ccc(OC(F)(F)F)cc2Br)CC1
InChIInChI=1S/C18H22BrF3N2O3/c1-17(2,3)27-16(25)24-8-6-12(7-9-24)11-23-15-5-4-13(10-14(15)19)26-18(20,21)22/h4-6,10,23H,7-9,11H2,1-3H3
InChIKeyXTKUBXPKFBCXMY-UHFFFAOYSA-N
XLogP5.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.28
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(3-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955665
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
tert-butyl 4-[(pyridin-4-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954196
tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256860
tert-butyl 4-[(furan-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954162
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 103578832
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955675
tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954167
tert-butyl 4-[(2-bromo-4-cyanophenoxy)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67280018
tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955684
tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118202689) is tert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CNc2ccc(OC(F)(F)F)cc2Br)CC1.
What is the InChIKey of tert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XTKUBXPKFBCXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF3N2O3/c1-17(2,3)27-16(25)24-8-6-12(7-9-24)11-23-15-5-4-13(10-14(15)19)26-18(20,21)22/h4-6,10,23H,7-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 451.28 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-bromo-4-(trifluoromethoxy)anilino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118202689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).