2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine

C14H20ClFN2O — CID 62987236

IUPAC2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine
SMILESCC1CN(C(CN)c2ccc(Cl)c(F)c2)CCCO1
InChIInChI=1S/C14H20ClFN2O/c1-10-9-18(5-2-6-19-10)14(8-17)11-3-4-12(15)13(16)7-11/h3-4,7,10,14H,2,5-6,8-9,17H2,1H3
InChIKeyPXOFUXYUTAZSSA-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.59
Rot. Bonds3

About 2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine

2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine (PubChem CID 62987236) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine
PubChem CID62987236
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine
SMILESCC1CN(C(CN)c2ccc(Cl)c(F)c2)CCCO1
InChIInChI=1S/C14H20ClFN2O/c1-10-9-18(5-2-6-19-10)14(8-17)11-3-4-12(15)13(16)7-11/h3-4,7,10,14H,2,5-6,8-9,17H2,1H3
InChIKeyPXOFUXYUTAZSSA-UHFFFAOYSA-N
XLogP2.59
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine (CID 62987236) is 2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine is CC1CN(C(CN)c2ccc(Cl)c(F)c2)CCCO1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine?
The InChIKey is PXOFUXYUTAZSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O/c1-10-9-18(5-2-6-19-10)14(8-17)11-3-4-12(15)13(16)7-11/h3-4,7,10,14H,2,5-6,8-9,17H2,1H3.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine?
2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine has a molecular weight of 286.78 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine is sourced from PubChem (CID 62987236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).