1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane

C12H21F3N2 — CID 103372066

IUPAC1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCC1(N2CCNCC(C(F)(F)F)C2)CCCC1
InChIInChI=1S/C12H21F3N2/c1-11(4-2-3-5-11)17-7-6-16-8-10(9-17)12(13,14)15/h10,16H,2-9H2,1H3
InChIKeyDZYHWDWOCWVKGM-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.40
Rot. Bonds1

About 1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane

1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103372066) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103372066
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCC1(N2CCNCC(C(F)(F)F)C2)CCCC1
InChIInChI=1S/C12H21F3N2/c1-11(4-2-3-5-11)17-7-6-16-8-10(9-17)12(13,14)15/h10,16H,2-9H2,1H3
InChIKeyDZYHWDWOCWVKGM-UHFFFAOYSA-N
XLogP2.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane (CID 103372066) is 1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane is CC1(N2CCNCC(C(F)(F)F)C2)CCCC1.
What is the InChIKey of 1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is DZYHWDWOCWVKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2/c1-11(4-2-3-5-11)17-7-6-16-8-10(9-17)12(13,14)15/h10,16H,2-9H2,1H3.
What are the key properties of 1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane?
1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 250.31 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103372066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).