1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine

C13H23F2NO — CID 103149113

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)F)CC1CC2CCC1C2
InChIInChI=1S/C13H23F2NO/c14-13(15)8-17-4-3-12(16)7-11-6-9-1-2-10(11)5-9/h9-13H,1-8,16H2
InChIKeyCSHILRIEWCRTSU-UHFFFAOYSA-N
MW247.33 g/mol
LogP2.81
Rot. Bonds7

About 1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine

1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine (PubChem CID 103149113) has the molecular formula C13H23F2NO and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine
PubChem CID103149113
Molecular FormulaC13H23F2NO
Molecular Weight247.33 g/mol
Exact Mass247.17
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)F)CC1CC2CCC1C2
InChIInChI=1S/C13H23F2NO/c14-13(15)8-17-4-3-12(16)7-11-6-9-1-2-10(11)5-9/h9-13H,1-8,16H2
InChIKeyCSHILRIEWCRTSU-UHFFFAOYSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine (CID 103149113) is 1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine is NC(CCOCC(F)F)CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine?
The InChIKey is CSHILRIEWCRTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO/c14-13(15)8-17-4-3-12(16)7-11-6-9-1-2-10(11)5-9/h9-13H,1-8,16H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine?
1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine has a molecular weight of 247.33 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethoxy)butan-2-amine is sourced from PubChem (CID 103149113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).