1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine

C13H25F2NO — CID 114224874

IUPAC1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine
SMILESCNC(CC1CCCC(F)(F)C1)C(C)(C)OC
InChIInChI=1S/C13H25F2NO/c1-12(2,17-4)11(16-3)8-10-6-5-7-13(14,15)9-10/h10-11,16H,5-9H2,1-4H3
InChIKeyQCVNHBAMRKDWLP-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.21
Rot. Bonds5

About 1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine

1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine (PubChem CID 114224874) has the molecular formula C13H25F2NO and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine
PubChem CID114224874
Molecular FormulaC13H25F2NO
Molecular Weight249.34 g/mol
Exact Mass249.19
IUPAC Name1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine
SMILESCNC(CC1CCCC(F)(F)C1)C(C)(C)OC
InChIInChI=1S/C13H25F2NO/c1-12(2,17-4)11(16-3)8-10-6-5-7-13(14,15)9-10/h10-11,16H,5-9H2,1-4H3
InChIKeyQCVNHBAMRKDWLP-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine?
The IUPAC name of 1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine (CID 114224874) is 1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine is CNC(CC1CCCC(F)(F)C1)C(C)(C)OC.
What is the InChIKey of 1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine?
The InChIKey is QCVNHBAMRKDWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO/c1-12(2,17-4)11(16-3)8-10-6-5-7-13(14,15)9-10/h10-11,16H,5-9H2,1-4H3.
What are the key properties of 1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine?
1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine has a molecular weight of 249.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclohexyl)-3-methoxy-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 114224874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).