1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile

C12H20F3N3 — CID 65075947

IUPAC1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
SMILESCC(C)N1CCCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3/c1-10(2)18-6-3-4-11(8-16,5-7-18)17-9-12(13,14)15/h10,17H,3-7,9H2,1-2H3
InChIKeyNUHNFXMXWNKRFT-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.29
Rot. Bonds3

About 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile

1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile (PubChem CID 65075947) has the molecular formula C12H20F3N3 and a molecular weight of 263.31 g/mol. Its IUPAC name is 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile.

Molecular Properties

Compound Name1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
PubChem CID65075947
Molecular FormulaC12H20F3N3
Molecular Weight263.31 g/mol
Exact Mass263.16
IUPAC Name1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
SMILESCC(C)N1CCCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3/c1-10(2)18-6-3-4-11(8-16,5-7-18)17-9-12(13,14)15/h10,17H,3-7,9H2,1-2H3
InChIKeyNUHNFXMXWNKRFT-UHFFFAOYSA-N
XLogP2.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile?
The IUPAC name of 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile (CID 65075947) is 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile.
What is the SMILES notation for 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile?
The canonical SMILES for 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile is CC(C)N1CCCC(C#N)(NCC(F)(F)F)CC1.
What is the InChIKey of 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile?
The InChIKey is NUHNFXMXWNKRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3/c1-10(2)18-6-3-4-11(8-16,5-7-18)17-9-12(13,14)15/h10,17H,3-7,9H2,1-2H3.
What are the key properties of 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile?
1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile has a molecular weight of 263.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile is sourced from PubChem (CID 65075947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).