2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine

C11H17F2N3 — CID 115407018

IUPAC2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine
SMILESFC(F)CNCc1n[nH]c2c1CCCCC2
InChIInChI=1S/C11H17F2N3/c12-11(13)7-14-6-10-8-4-2-1-3-5-9(8)15-16-10/h11,14H,1-7H2,(H,15,16)
InChIKeyRAUKPRRRGCTOAC-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.03
Rot. Bonds4

About 2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine

2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine (PubChem CID 115407018) has the molecular formula C11H17F2N3 and a molecular weight of 229.27 g/mol. Its IUPAC name is 2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine
PubChem CID115407018
Molecular FormulaC11H17F2N3
Molecular Weight229.27 g/mol
Exact Mass229.14
IUPAC Name2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine
SMILESFC(F)CNCc1n[nH]c2c1CCCCC2
InChIInChI=1S/C11H17F2N3/c12-11(13)7-14-6-10-8-4-2-1-3-5-9(8)15-16-10/h11,14H,1-7H2,(H,15,16)
InChIKeyRAUKPRRRGCTOAC-UHFFFAOYSA-N
XLogP2.03
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine?
The IUPAC name of 2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine (CID 115407018) is 2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine.
What is the SMILES notation for 2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine?
The canonical SMILES for 2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine is FC(F)CNCc1n[nH]c2c1CCCCC2.
What is the InChIKey of 2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine?
The InChIKey is RAUKPRRRGCTOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3/c12-11(13)7-14-6-10-8-4-2-1-3-5-9(8)15-16-10/h11,14H,1-7H2,(H,15,16).
What are the key properties of 2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine?
2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine has a molecular weight of 229.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)ethanamine is sourced from PubChem (CID 115407018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).