tert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate

C15H27F3N2O2 — CID 103821809

IUPACtert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC1CCCCC1C(F)(F)F
InChIInChI=1S/C15H27F3N2O2/c1-14(2,3)22-13(21)20-10-6-9-19-12-8-5-4-7-11(12)15(16,17)18/h11-12,19H,4-10H2,1-3H3,(H,20,21)
InChIKeyAEURZQIQFNBLHA-UHFFFAOYSA-N
MW324.39 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate

tert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate (PubChem CID 103821809) has the molecular formula C15H27F3N2O2 and a molecular weight of 324.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate
PubChem CID103821809
Molecular FormulaC15H27F3N2O2
Molecular Weight324.39 g/mol
Exact Mass324.20
IUPAC Nametert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC1CCCCC1C(F)(F)F
InChIInChI=1S/C15H27F3N2O2/c1-14(2,3)22-13(21)20-10-6-9-19-12-8-5-4-7-11(12)15(16,17)18/h11-12,19H,4-10H2,1-3H3,(H,20,21)
InChIKeyAEURZQIQFNBLHA-UHFFFAOYSA-N
XLogP3.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Trans-4-(Boc-amino)-cyclohexanemethanamine hydrochloride
CID 2756044
tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate
CID 2756045
1,1-Dimethylethyl N-((4-aminocyclohexyl)methyl)carbamate
CID 21882540
tert-butyl N-[3-(aminomethyl)cyclohexyl]carbamate
CID 22713997
(3-Trifluoromethyl-piperidin-4-YL)-carbamic acid tert-butyl ester
CID 53414531
rac-tert-butyl N-{[(1r,4r)-4-(methylamino)cyclohexyl]methyl}carbamate
CID 58962901
tert-Butyl ((1R,2S)-2-(aminomethyl)cyclohexyl)carbamate
CID 68007523
rac-tert-butyl N-[(2R,4S)-2-(trifluoromethyl)piperidin-4-yl]carbamate
CID 68562588
tert-butyl N-[(3-aminocyclohexyl)methyl]carbamate
CID 69202622
tert-butyl N-(2-(aminomethyl)cyclohexyl)carbamate
CID 69840624
tert-butyl N-(3-(2-aminoethyl)cyclohexyl)carbamate
CID 84045101
[4beta-(Trifluoromethyl)cyclohexane-1beta-yl]carbamic acid tert-butyl ester
CID 60872775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate (CID 103821809) is tert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC1CCCCC1C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate?
The InChIKey is AEURZQIQFNBLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N2O2/c1-14(2,3)22-13(21)20-10-6-9-19-12-8-5-4-7-11(12)15(16,17)18/h11-12,19H,4-10H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate?
tert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate has a molecular weight of 324.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(trifluoromethyl)cyclohexyl]amino]propyl]carbamate is sourced from PubChem (CID 103821809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).