2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid

C15H27F2NO2 — CID 122128427

IUPAC2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(C)C1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C15H27F2NO2/c1-4-14(5-2,13(19)20)10-18-11(3)12-6-8-15(16,17)9-7-12/h11-12,18H,4-10H2,1-3H3,(H,19,20)
InChIKeyBTZBQLMHPNXGLW-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.68
Rot. Bonds7

About 2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid

2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122128427) has the molecular formula C15H27F2NO2 and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid
PubChem CID122128427
Molecular FormulaC15H27F2NO2
Molecular Weight291.38 g/mol
Exact Mass291.20
IUPAC Name2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(C)C1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C15H27F2NO2/c1-4-14(5-2,13(19)20)10-18-11(3)12-6-8-15(16,17)9-7-12/h11-12,18H,4-10H2,1-3H3,(H,19,20)
InChIKeyBTZBQLMHPNXGLW-UHFFFAOYSA-N
XLogP3.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid (CID 122128427) is 2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(C)C1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of 2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is BTZBQLMHPNXGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2NO2/c1-4-14(5-2,13(19)20)10-18-11(3)12-6-8-15(16,17)9-7-12/h11-12,18H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid?
2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 291.38 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4,4-difluorocyclohexyl)ethylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).