N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine

C14H27F3N2O — CID 107445272

IUPACN'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine
SMILESCC(C)(C)NCCNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C14H27F3N2O/c1-13(2,3)19-8-7-18-11-5-4-6-12(9-11)20-10-14(15,16)17/h11-12,18-19H,4-10H2,1-3H3
InChIKeyOBNOXMDKPMKUJG-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.85
Rot. Bonds6

About N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine

N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine (PubChem CID 107445272) has the molecular formula C14H27F3N2O and a molecular weight of 296.38 g/mol. Its IUPAC name is N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine
PubChem CID107445272
Molecular FormulaC14H27F3N2O
Molecular Weight296.38 g/mol
Exact Mass296.21
IUPAC NameN'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine
SMILESCC(C)(C)NCCNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C14H27F3N2O/c1-13(2,3)19-8-7-18-11-5-4-6-12(9-11)20-10-14(15,16)17/h11-12,18-19H,4-10H2,1-3H3
InChIKeyOBNOXMDKPMKUJG-UHFFFAOYSA-N
XLogP2.85
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.85
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

N-(3,3-dimethylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 62951710
N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 103087754
N-(1,3-thiazol-2-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 63001892
2-methyl-2-(methylamino)-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]propanamide
CID 62836042
N-ethyl-3-(2,2,2-trifluoroethoxy)cyclopentan-1-amine
CID 79642881
2-bromo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]acetamide
CID 63681193
N-[(5-ethylfuran-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 62344922
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43791725
N-(pyrimidin-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 62758792
N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine
CID 82789902
N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43435217
2-amino-2-cyclopropyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]propanamide
CID 60865754

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine (CID 107445272) is N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine is CC(C)(C)NCCNC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine?
The InChIKey is OBNOXMDKPMKUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N2O/c1-13(2,3)19-8-7-18-11-5-4-6-12(9-11)20-10-14(15,16)17/h11-12,18-19H,4-10H2,1-3H3.
What are the key properties of N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine?
N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine has a molecular weight of 296.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine is sourced from PubChem (CID 107445272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).