N,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide

C12H22F3N3O2 — CID 86792765

IUPACN,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2/c1-16(2)11(20)9-18-5-3-4-17(6-7-18)8-10(19)12(13,14)15/h10,19H,3-9H2,1-2H3
InChIKeyAGJOGAZYWZHZLF-UHFFFAOYSA-N
MW297.32 g/mol
LogP0.01
Rot. Bonds4

About N,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide

N,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 86792765) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide
PubChem CID86792765
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC NameN,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2/c1-16(2)11(20)9-18-5-3-4-17(6-7-18)8-10(19)12(13,14)15/h10,19H,3-9H2,1-2H3
InChIKeyAGJOGAZYWZHZLF-UHFFFAOYSA-N
XLogP0.01
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide (CID 86792765) is N,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide is CN(C)C(=O)CN1CCCN(CC(O)C(F)(F)F)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is AGJOGAZYWZHZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-16(2)11(20)9-18-5-3-4-17(6-7-18)8-10(19)12(13,14)15/h10,19H,3-9H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide?
N,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 297.32 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 86792765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).