3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one

C12H21F3N2O — CID 78870888

IUPAC3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-10(2)8-11(18)17-5-3-4-16(6-7-17)9-12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyAUIBRXQNAVVCBE-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.13
Rot. Bonds3

About 3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one

3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 78870888) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID78870888
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-10(2)8-11(18)17-5-3-4-16(6-7-17)9-12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyAUIBRXQNAVVCBE-UHFFFAOYSA-N
XLogP2.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-2-methyl-N-(trifluoromethyl)butanamide
CID 44550872
3,3-Dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 17164421
4-(Cyclopropylmethyl)-3-isopropyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
CID 56880050
(2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one
CID 129348684
(2R)-3,3-difluoro-2-methyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 129349183
2,2,2-Trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 17164431
2,2-Dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 52760275
N,N-diethyl-2-(trifluoromethyl)butanamide
CID 87943528
2-Methyl-1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 90295797
1-[7-Methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 90298047
2,2-Dimethyl-1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 126750193
2,2-Dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one
CID 126750320

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one (CID 78870888) is 3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one is CC(C)CC(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is AUIBRXQNAVVCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-10(2)8-11(18)17-5-3-4-16(6-7-17)9-12(13,14)15/h10H,3-9H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one?
3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 266.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 78870888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).