2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid

C11H20F3NO3 — CID 175902945

IUPAC2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)(O)C1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H19NO.C2HF3O2/c1-9(2,11)7-3-5-8(10)6-4-7;3-2(4,5)1(6)7/h7-8,11H,3-6,10H2,1-2H3;(H,6,7)
InChIKeyTYMIOYAIROBXHX-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.91
Rot. Bonds1

About 2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid

2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 175902945) has the molecular formula C11H20F3NO3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID175902945
Molecular FormulaC11H20F3NO3
Molecular Weight271.28 g/mol
Exact Mass271.14
IUPAC Name2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)(O)C1CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H19NO.C2HF3O2/c1-9(2,11)7-3-5-8(10)6-4-7;3-2(4,5)1(6)7/h7-8,11H,3-6,10H2,1-2H3;(H,6,7)
InChIKeyTYMIOYAIROBXHX-UHFFFAOYSA-N
XLogP1.91
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid (CID 175902945) is 2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid is CC(C)(O)C1CCC(N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is TYMIOYAIROBXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.C2HF3O2/c1-9(2,11)7-3-5-8(10)6-4-7;3-2(4,5)1(6)7/h7-8,11H,3-6,10H2,1-2H3;(H,6,7).
What are the key properties of 2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid?
2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 271.28 g/mol, XLogP of 1.91, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclohexyl)propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175902945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).