3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one

C18H25F3N2O2 — CID 55685306

IUPAC3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCOc1ccccc1CCC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H25F3N2O2/c1-2-25-16-7-4-3-6-15(16)8-9-17(24)23-11-5-10-22(12-13-23)14-18(19,20)21/h3-4,6-7H,2,5,8-14H2,1H3
InChIKeyYZEWPLPACQQODT-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.11
Rot. Bonds6

About 3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one

3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 55685306) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID55685306
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCOc1ccccc1CCC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H25F3N2O2/c1-2-25-16-7-4-3-6-15(16)8-9-17(24)23-11-5-10-22(12-13-23)14-18(19,20)21/h3-4,6-7H,2,5,8-14H2,1H3
InChIKeyYZEWPLPACQQODT-UHFFFAOYSA-N
XLogP3.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134061684
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110613299
2-[4-[3-(2-ethoxyphenyl)propanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8749262
3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95758962
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
CID 8732892
3-(2-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43403578
3-(2-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490352
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134060202
4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one
CID 78879909
3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119844331
N-(2,3-dimethylphenyl)-2-[4-[3-(2-ethoxyphenyl)propanoyl]piperazin-1-yl]acetamide
CID 32964591
3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55849763

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one (CID 55685306) is 3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one is CCOc1ccccc1CCC(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is YZEWPLPACQQODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-2-25-16-7-4-3-6-15(16)8-9-17(24)23-11-5-10-22(12-13-23)14-18(19,20)21/h3-4,6-7H,2,5,8-14H2,1H3.
What are the key properties of 3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 358.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 55685306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).