tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate

C19H26BrF3N2O2 — CID 118034056

IUPACtert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](N[C@H](c2ccc(Br)cc2)C(F)(F)F)C1
InChIInChI=1S/C19H26BrF3N2O2/c1-18(2,3)27-17(26)25-15-6-4-5-14(11-15)24-16(19(21,22)23)12-7-9-13(20)10-8-12/h7-10,14-16,24H,4-6,11H2,1-3H3,(H,25,26)/t14-,15+,16+/m0/s1
InChIKeyFVORCLGZPFVTFA-ARFHVFGLSA-N
MW451.33 g/mol
LogP5.48
Rot. Bonds4

About tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate (PubChem CID 118034056) has the molecular formula C19H26BrF3N2O2 and a molecular weight of 451.33 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate
PubChem CID118034056
Molecular FormulaC19H26BrF3N2O2
Molecular Weight451.33 g/mol
Exact Mass450.11
IUPAC Nametert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](N[C@H](c2ccc(Br)cc2)C(F)(F)F)C1
InChIInChI=1S/C19H26BrF3N2O2/c1-18(2,3)27-17(26)25-15-6-4-5-14(11-15)24-16(19(21,22)23)12-7-9-13(20)10-8-12/h7-10,14-16,24H,4-6,11H2,1-3H3,(H,25,26)/t14-,15+,16+/m0/s1
InChIKeyFVORCLGZPFVTFA-ARFHVFGLSA-N
XLogP5.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

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cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine
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tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate (CID 118034056) is tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](N[C@H](c2ccc(Br)cc2)C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate?
The InChIKey is FVORCLGZPFVTFA-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H26BrF3N2O2/c1-18(2,3)27-17(26)25-15-6-4-5-14(11-15)24-16(19(21,22)23)12-7-9-13(20)10-8-12/h7-10,14-16,24H,4-6,11H2,1-3H3,(H,25,26)/t14-,15+,16+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate has a molecular weight of 451.33 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 118034056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).