3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol

C13H22F3NO — CID 84738487

IUPAC3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol
SMILESNC1(CC2CCC(CC(O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C13H22F3NO/c14-13(15,16)11(18)7-9-1-3-10(4-2-9)8-12(17)5-6-12/h9-11,18H,1-8,17H2
InChIKeyXTBFNMBQPJNRJK-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.99
Rot. Bonds4

About 3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol

3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 84738487) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol
PubChem CID84738487
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol
SMILESNC1(CC2CCC(CC(O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C13H22F3NO/c14-13(15,16)11(18)7-9-1-3-10(4-2-9)8-12(17)5-6-12/h9-11,18H,1-8,17H2
InChIKeyXTBFNMBQPJNRJK-UHFFFAOYSA-N
XLogP2.99
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol (CID 84738487) is 3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol is NC1(CC2CCC(CC(O)C(F)(F)F)CC2)CC1.
What is the InChIKey of 3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is XTBFNMBQPJNRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c14-13(15,16)11(18)7-9-1-3-10(4-2-9)8-12(17)5-6-12/h9-11,18H,1-8,17H2.
What are the key properties of 3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol?
3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 265.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-aminocyclopropyl)methyl]cyclohexyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 84738487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).