4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane

C12H21F3N2 — CID 114159476

IUPAC4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane
SMILESCCC1CCN(C2(C(F)(F)F)CC2)CCCN1
InChIInChI=1S/C12H21F3N2/c1-2-10-4-9-17(8-3-7-16-10)11(5-6-11)12(13,14)15/h10,16H,2-9H2,1H3
InChIKeyITDHPNOZQPVXNZ-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.55
Rot. Bonds2

About 4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane

4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane (PubChem CID 114159476) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane.

Molecular Properties

Compound Name4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane
PubChem CID114159476
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane
SMILESCCC1CCN(C2(C(F)(F)F)CC2)CCCN1
InChIInChI=1S/C12H21F3N2/c1-2-10-4-9-17(8-3-7-16-10)11(5-6-11)12(13,14)15/h10,16H,2-9H2,1H3
InChIKeyITDHPNOZQPVXNZ-UHFFFAOYSA-N
XLogP2.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane?
The IUPAC name of 4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane (CID 114159476) is 4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane.
What is the SMILES notation for 4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane?
The canonical SMILES for 4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane is CCC1CCN(C2(C(F)(F)F)CC2)CCCN1.
What is the InChIKey of 4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane?
The InChIKey is ITDHPNOZQPVXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2/c1-2-10-4-9-17(8-3-7-16-10)11(5-6-11)12(13,14)15/h10,16H,2-9H2,1H3.
What are the key properties of 4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane?
4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane has a molecular weight of 250.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[1-(trifluoromethyl)cyclopropyl]-1,5-diazocane is sourced from PubChem (CID 114159476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).