1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine

C13H25F2NO2 — CID 114224955

IUPAC1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine
SMILESCOCCOCCC(N)CC1CCCC(F)(F)C1
InChIInChI=1S/C13H25F2NO2/c1-17-7-8-18-6-4-12(16)9-11-3-2-5-13(14,15)10-11/h11-12H,2-10,16H2,1H3
InChIKeyVYKWNAOENKZZQH-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.58
Rot. Bonds8

About 1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine

1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine (PubChem CID 114224955) has the molecular formula C13H25F2NO2 and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine
PubChem CID114224955
Molecular FormulaC13H25F2NO2
Molecular Weight265.34 g/mol
Exact Mass265.19
IUPAC Name1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine
SMILESCOCCOCCC(N)CC1CCCC(F)(F)C1
InChIInChI=1S/C13H25F2NO2/c1-17-7-8-18-6-4-12(16)9-11-3-2-5-13(14,15)10-11/h11-12H,2-10,16H2,1H3
InChIKeyVYKWNAOENKZZQH-UHFFFAOYSA-N
XLogP2.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-Methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 55094197
1-cyclohexyl-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 55095357
1-Cyclohexyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 55095682
2-[2-(2,2,2-Trifluoroethoxy)ethyl]cyclohexan-1-amine
CID 61490290
4-Propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine
CID 61748327
4-Ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine
CID 61751074
4-Methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine
CID 61751248
3-[3-(2,2,2-Trifluoroethoxy)propyl]cyclohexan-1-amine
CID 64505306
4-Methyl-7-(2,2,2-trifluoroethoxy)heptan-2-amine
CID 64718517
[2-[2-(2,2,2-Trifluoroethoxy)ethoxy]cyclohexyl]methanamine
CID 65836681
[2-[2-(Trifluoromethoxy)ethoxy]cyclohexyl]methanamine
CID 65838320
[2-[2-(2,2,2-Trifluoroethoxy)ethoxymethyl]cyclohexyl]methanamine
CID 65915037

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine?
The IUPAC name of 1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine (CID 114224955) is 1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine.
What is the SMILES notation for 1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine?
The canonical SMILES for 1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine is COCCOCCC(N)CC1CCCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine?
The InChIKey is VYKWNAOENKZZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO2/c1-17-7-8-18-6-4-12(16)9-11-3-2-5-13(14,15)10-11/h11-12H,2-10,16H2,1H3.
What are the key properties of 1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine?
1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine has a molecular weight of 265.34 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclohexyl)-4-(2-methoxyethoxy)butan-2-amine is sourced from PubChem (CID 114224955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).