1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane

C13H24F3N3 — CID 140701977

IUPAC1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane
SMILESC[C@H](N1CCC(N2CCCNCC2)CC1)C(F)(F)F
InChIInChI=1S/C13H24F3N3/c1-11(13(14,15)16)18-8-3-12(4-9-18)19-7-2-5-17-6-10-19/h11-12,17H,2-10H2,1H3/t11-/m0/s1
InChIKeyRVLRNTQGSLLSJF-NSHDSACASA-N
MW279.35 g/mol
LogP1.70
Rot. Bonds2

About 1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane

1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane (PubChem CID 140701977) has the molecular formula C13H24F3N3 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane
PubChem CID140701977
Molecular FormulaC13H24F3N3
Molecular Weight279.35 g/mol
Exact Mass279.19
IUPAC Name1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane
SMILESC[C@H](N1CCC(N2CCCNCC2)CC1)C(F)(F)F
InChIInChI=1S/C13H24F3N3/c1-11(13(14,15)16)18-8-3-12(4-9-18)19-7-2-5-17-6-10-19/h11-12,17H,2-10H2,1H3/t11-/m0/s1
InChIKeyRVLRNTQGSLLSJF-NSHDSACASA-N
XLogP1.70
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane (CID 140701977) is 1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane is C[C@H](N1CCC(N2CCCNCC2)CC1)C(F)(F)F.
What is the InChIKey of 1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane?
The InChIKey is RVLRNTQGSLLSJF-NSHDSACASA-N. The full InChI is InChI=1S/C13H24F3N3/c1-11(13(14,15)16)18-8-3-12(4-9-18)19-7-2-5-17-6-10-19/h11-12,17H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of 1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane?
1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane has a molecular weight of 279.35 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-1,1,1-trifluoropropan-2-yl]piperidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 140701977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).