2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane

C12H21ClF3NO — CID 112748053

IUPAC2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane
SMILESCC(Cl)CC1CCCCCN1CCOC(F)(F)F
InChIInChI=1S/C12H21ClF3NO/c1-10(13)9-11-5-3-2-4-6-17(11)7-8-18-12(14,15)16/h10-11H,2-9H2,1H3
InChIKeyBVDVIVFNTCLVCQ-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.78
Rot. Bonds5

About 2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane

2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane (PubChem CID 112748053) has the molecular formula C12H21ClF3NO and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane.

Molecular Properties

Compound Name2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane
PubChem CID112748053
Molecular FormulaC12H21ClF3NO
Molecular Weight287.75 g/mol
Exact Mass287.13
IUPAC Name2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane
SMILESCC(Cl)CC1CCCCCN1CCOC(F)(F)F
InChIInChI=1S/C12H21ClF3NO/c1-10(13)9-11-5-3-2-4-6-17(11)7-8-18-12(14,15)16/h10-11H,2-9H2,1H3
InChIKeyBVDVIVFNTCLVCQ-UHFFFAOYSA-N
XLogP3.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine
CID 116640435
[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-2-yl]methanamine
CID 112589800
2-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
CID 112591756
2-(chloromethyl)-1-(2-methoxyethyl)piperidine
CID 63386615
4-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylbutan-2-ol
CID 114338264
1-[1-(2-piperidin-1-ylethyl)piperidin-2-yl]propan-2-ol
CID 114337974
1-(1-propylpiperidin-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 83982162
[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]methanamine
CID 61490445
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol
CID 114338998
1-[1-[2-(dimethylamino)ethyl]azepan-2-yl]propan-2-ol
CID 114338880
[(2S)-1-(2-propan-2-yloxyethyl)piperidin-2-yl]methanol
CID 175634207
N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-2-yl]methyl]ethanamine
CID 112589848

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane?
The IUPAC name of 2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane (CID 112748053) is 2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane.
What is the SMILES notation for 2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane?
The canonical SMILES for 2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane is CC(Cl)CC1CCCCCN1CCOC(F)(F)F.
What is the InChIKey of 2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane?
The InChIKey is BVDVIVFNTCLVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClF3NO/c1-10(13)9-11-5-3-2-4-6-17(11)7-8-18-12(14,15)16/h10-11H,2-9H2,1H3.
What are the key properties of 2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane?
2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane has a molecular weight of 287.75 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane is sourced from PubChem (CID 112748053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).