1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate

C34H47BrF6N4O4S2 — CID 159755307

IUPAC1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1.FC(F)(F)Sc1ccc(Br)cc1
InChIInChI=1S/C17H23F3N2O2S.C10H20N2O2.C7H4BrF3S/c1-16(2,3)24-15(23)22-10-8-13(9-11-22)21-12-4-6-14(7-5-12)25-17(18,19)20;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-5-1-3-6(4-2-5)12-7(9,10)11/h4-7,13,21H,8-11H2,1-3H3;8H,4-7,11H2,1-3H3;1-4H
InChIKeyNEEITWVLOCSTAP-UHFFFAOYSA-N
MW833.80 g/mol
LogP10.52
Rot. Bonds4

About 1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate

1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate (PubChem CID 159755307) has the molecular formula C34H47BrF6N4O4S2 and a molecular weight of 833.80 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate
PubChem CID159755307
Molecular FormulaC34H47BrF6N4O4S2
Molecular Weight833.80 g/mol
Exact Mass832.21
IUPAC Name1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1.FC(F)(F)Sc1ccc(Br)cc1
InChIInChI=1S/C17H23F3N2O2S.C10H20N2O2.C7H4BrF3S/c1-16(2,3)24-15(23)22-10-8-13(9-11-22)21-12-4-6-14(7-5-12)25-17(18,19)20;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-5-1-3-6(4-2-5)12-7(9,10)11/h4-7,13,21H,8-11H2,1-3H3;8H,4-7,11H2,1-3H3;1-4H
InChIKeyNEEITWVLOCSTAP-UHFFFAOYSA-N
XLogP10.52
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.80
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine
CID 159561312
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
CID 177311853
5-bromopyrimidine;tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 162047212
tert-butyl 4-(4-propan-2-yloxyanilino)piperidine-1-carboxylate
CID 54491063
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate?
The IUPAC name of 1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate (CID 159755307) is 1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for 1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for 1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1.FC(F)(F)Sc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate?
The InChIKey is NEEITWVLOCSTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2S.C10H20N2O2.C7H4BrF3S/c1-16(2,3)24-15(23)22-10-8-13(9-11-22)21-12-4-6-14(7-5-12)25-17(18,19)20;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-5-1-3-6(4-2-5)12-7(9,10)11/h4-7,13,21H,8-11H2,1-3H3;8H,4-7,11H2,1-3H3;1-4H.
What are the key properties of 1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate?
1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate has a molecular weight of 833.80 g/mol, XLogP of 10.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 159755307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).