3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane

C11H21F3N2 — CID 64858430

IUPAC3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCCC(C)C1CN(CC(F)(F)F)CCCN1
InChIInChI=1S/C11H21F3N2/c1-3-9(2)10-7-16(6-4-5-15-10)8-11(12,13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyCMNSFIIEEMQYTM-UHFFFAOYSA-N
MW238.30 g/mol
LogP2.26
Rot. Bonds3

About 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane

3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 64858430) has the molecular formula C11H21F3N2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID64858430
Molecular FormulaC11H21F3N2
Molecular Weight238.30 g/mol
Exact Mass238.17
IUPAC Name3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCCC(C)C1CN(CC(F)(F)F)CCCN1
InChIInChI=1S/C11H21F3N2/c1-3-9(2)10-7-16(6-4-5-15-10)8-11(12,13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyCMNSFIIEEMQYTM-UHFFFAOYSA-N
XLogP2.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 64858430) is 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane is CCC(C)C1CN(CC(F)(F)F)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is CMNSFIIEEMQYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2/c1-3-9(2)10-7-16(6-4-5-15-10)8-11(12,13)14/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane?
3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane has a molecular weight of 238.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 64858430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).