ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one

C14H27F3N2O — CID 145287286

IUPACethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC.CC(C)C(=O)N1CCCN(CCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O.C2H6/c1-10(2)11(18)17-6-3-5-16(8-9-17)7-4-12(13,14)15;1-2/h10H,3-9H2,1-2H3;1-2H3
InChIKeyCPKRPGWJGOSMTM-UHFFFAOYSA-N
MW296.38 g/mol
LogP3.16
Rot. Bonds3

About ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one

ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 145287286) has the molecular formula C14H27F3N2O and a molecular weight of 296.38 g/mol. Its IUPAC name is ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Nameethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID145287286
Molecular FormulaC14H27F3N2O
Molecular Weight296.38 g/mol
Exact Mass296.21
IUPAC Nameethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC.CC(C)C(=O)N1CCCN(CCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O.C2H6/c1-10(2)11(18)17-6-3-5-16(8-9-17)7-4-12(13,14)15;1-2/h10H,3-9H2,1-2H3;1-2H3
InChIKeyCPKRPGWJGOSMTM-UHFFFAOYSA-N
XLogP3.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one (CID 145287286) is ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one is CC.CC(C)C(=O)N1CCCN(CCC(F)(F)F)CC1.
What is the InChIKey of ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is CPKRPGWJGOSMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O.C2H6/c1-10(2)11(18)17-6-3-5-16(8-9-17)7-4-12(13,14)15;1-2/h10H,3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one?
ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 296.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 145287286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).