5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide

C21H23F3N2O2 — CID 172670767

IUPAC5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)NC3CCC(F)(F)CC3)c2)cc1
InChIInChI=1S/C21H23F3N2O2/c22-19-6-5-17(28-16-3-1-14(2-4-16)9-12-25)13-18(19)20(27)26-15-7-10-21(23,24)11-8-15/h1-6,13,15H,7-12,25H2,(H,26,27)
InChIKeyILFZFVYPXWQJRD-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.43
Rot. Bonds6

About 5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide

5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide (PubChem CID 172670767) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide
PubChem CID172670767
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)NC3CCC(F)(F)CC3)c2)cc1
InChIInChI=1S/C21H23F3N2O2/c22-19-6-5-17(28-16-3-1-14(2-4-16)9-12-25)13-18(19)20(27)26-15-7-10-21(23,24)11-8-15/h1-6,13,15H,7-12,25H2,(H,26,27)
InChIKeyILFZFVYPXWQJRD-UHFFFAOYSA-N
XLogP4.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide
CID 175640732
5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 172660232
N-[(1-acetylpiperidin-4-yl)methyl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide
CID 171389634
5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-(piperidin-3-ylmethyl)benzamide
CID 171386117
methyl 1-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]piperidine-4-carboxylate;hydrochloride
CID 171991943
5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide
CID 171911804
5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide
CID 171387342
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171388740
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 171907703
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 171388917
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone
CID 172659164
N-(4,4-difluorocyclohexyl)-2,4-dimethoxybenzamide
CID 119104693

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide?
The IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide (CID 172670767) is 5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide.
What is the SMILES notation for 5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide?
The canonical SMILES for 5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide is NCCc1ccc(Oc2ccc(F)c(C(=O)NC3CCC(F)(F)CC3)c2)cc1.
What is the InChIKey of 5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide?
The InChIKey is ILFZFVYPXWQJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c22-19-6-5-17(28-16-3-1-14(2-4-16)9-12-25)13-18(19)20(27)26-15-7-10-21(23,24)11-8-15/h1-6,13,15H,7-12,25H2,(H,26,27).
What are the key properties of 5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide?
5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide has a molecular weight of 392.42 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide is sourced from PubChem (CID 172670767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).