[3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate

C11H18F3NO2 — CID 59304215

IUPAC[3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate
SMILESCC(C)NC1CCCC(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-7(2)15-8-4-3-5-9(6-8)17-10(16)11(12,13)14/h7-9,15H,3-6H2,1-2H3
InChIKeyOTLOOUVZABSYOE-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.40
Rot. Bonds3

About [3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate

[3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 59304215) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is [3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID59304215
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name[3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate
SMILESCC(C)NC1CCCC(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-7(2)15-8-4-3-5-9(6-8)17-10(16)11(12,13)14/h7-9,15H,3-6H2,1-2H3
InChIKeyOTLOOUVZABSYOE-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(Methylamino)cyclohexyl] 2,2,2-trifluoroacetate
CID 68317400
(1R,3S)-3-methoxycyclohexanamine trifluoroacetate
CID 71237318
4,4-difluoro-N-(3-methoxycyclohexyl)cyclohexan-1-amine
CID 170209594
3-Ethoxy-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 175945756
Acetic acid 3-acetylamino-cyclohexyl ester
CID 315604
Propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate
CID 10923977
[(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate
CID 11088218
N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43435226
N-octyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43435240
N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43435241
N-(3-methylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43435243
N-cyclohexyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43435249

Frequently Asked Questions

What is the IUPAC name of [3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate (CID 59304215) is [3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate is CC(C)NC1CCCC(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is OTLOOUVZABSYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-7(2)15-8-4-3-5-9(6-8)17-10(16)11(12,13)14/h7-9,15H,3-6H2,1-2H3.
What are the key properties of [3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate?
[3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 253.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propan-2-ylamino)cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 59304215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).