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

C12H23F3N2 — CID 64858415

IUPAC3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
SMILESCCC(C)C1CN(CCC(F)(F)F)CCCN1
InChIInChI=1S/C12H23F3N2/c1-3-10(2)11-9-17(7-4-6-16-11)8-5-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyATBPAUMZQZNPDS-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.65
Rot. Bonds4

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

3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane (PubChem CID 64858415) has the molecular formula C12H23F3N2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
PubChem CID64858415
Molecular FormulaC12H23F3N2
Molecular Weight252.32 g/mol
Exact Mass252.18
IUPAC Name3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
SMILESCCC(C)C1CN(CCC(F)(F)F)CCCN1
InChIInChI=1S/C12H23F3N2/c1-3-10(2)11-9-17(7-4-6-16-11)8-5-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyATBPAUMZQZNPDS-UHFFFAOYSA-N
XLogP2.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
CID 115519153
3-(3-butan-2-yl-1,4-diazepan-1-yl)-N,N-dimethylpropan-1-amine
CID 64942559
3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64870707
3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane
CID 113488328
3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane
CID 64944486
3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane
CID 64858228
3-butan-2-yl-1-(3-methylbutyl)piperazine
CID 64833096
3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane
CID 103414469
3-butan-2-yl-1-[2-(oxolan-2-yl)ethyl]-1,4-diazepane
CID 64943276
3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane
CID 114109476
3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane
CID 105410193
3-butan-2-yl-1-(4-methylpentyl)piperazine
CID 64952597

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane (CID 64858415) is 3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane is CCC(C)C1CN(CCC(F)(F)F)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane?
The InChIKey is ATBPAUMZQZNPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2/c1-3-10(2)11-9-17(7-4-6-16-11)8-5-12(13,14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane?
3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane has a molecular weight of 252.32 g/mol, XLogP of 2.65, 4 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-(3,3,3-trifluoropropyl)-1,4-diazepane is sourced from PubChem (CID 64858415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).