1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine

C13H22F3N — CID 79562511

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine
SMILESCCNC(CC1CC2CCC1C2)CC(F)(F)F
InChIInChI=1S/C13H22F3N/c1-2-17-12(8-13(14,15)16)7-11-6-9-3-4-10(11)5-9/h9-12,17H,2-8H2,1H3
InChIKeyMQRXJIZTVYKJHP-UHFFFAOYSA-N
MW249.32 g/mol
LogP3.74
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine

1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine (PubChem CID 79562511) has the molecular formula C13H22F3N and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine
PubChem CID79562511
Molecular FormulaC13H22F3N
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine
SMILESCCNC(CC1CC2CCC1C2)CC(F)(F)F
InChIInChI=1S/C13H22F3N/c1-2-17-12(8-13(14,15)16)7-11-6-9-3-4-10(11)5-9/h9-12,17H,2-8H2,1H3
InChIKeyMQRXJIZTVYKJHP-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine (CID 79562511) is 1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine is CCNC(CC1CC2CCC1C2)CC(F)(F)F.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine?
The InChIKey is MQRXJIZTVYKJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N/c1-2-17-12(8-13(14,15)16)7-11-6-9-3-4-10(11)5-9/h9-12,17H,2-8H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine?
1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine has a molecular weight of 249.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 79562511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).