1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane

C12H23F3N2 — CID 166926264

IUPAC1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane
SMILESCCN1CCCN(C(C(C)C)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2/c1-4-16-6-5-7-17(9-8-16)11(10(2)3)12(13,14)15/h10-11H,4-9H2,1-3H3
InChIKeyOTQVITUUOCORRQ-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.60
Rot. Bonds3

About 1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane

1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane (PubChem CID 166926264) has the molecular formula C12H23F3N2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane
PubChem CID166926264
Molecular FormulaC12H23F3N2
Molecular Weight252.32 g/mol
Exact Mass252.18
IUPAC Name1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane
SMILESCCN1CCCN(C(C(C)C)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2/c1-4-16-6-5-7-17(9-8-16)11(10(2)3)12(13,14)15/h10-11H,4-9H2,1-3H3
InChIKeyOTQVITUUOCORRQ-UHFFFAOYSA-N
XLogP2.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane?
The IUPAC name of 1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane (CID 166926264) is 1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane?
The canonical SMILES for 1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane is CCN1CCCN(C(C(C)C)C(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane?
The InChIKey is OTQVITUUOCORRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2/c1-4-16-6-5-7-17(9-8-16)11(10(2)3)12(13,14)15/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane?
1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane has a molecular weight of 252.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,4-diazepane is sourced from PubChem (CID 166926264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).