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

C16H24ClFN2 — CID 114487946

IUPAC2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine
SMILESCC1(C)CCCN(C(CN)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C16H24ClFN2/c1-16(2)7-4-9-20(10-8-16)14(11-19)12-5-3-6-13(17)15(12)18/h3,5-6,14H,4,7-11,19H2,1-2H3
InChIKeyAVDXNLCUUYSGFU-UHFFFAOYSA-N
MW298.83 g/mol
LogP3.99
Rot. Bonds3

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

2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine (PubChem CID 114487946) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine
PubChem CID114487946
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC Name2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine
SMILESCC1(C)CCCN(C(CN)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C16H24ClFN2/c1-16(2)7-4-9-20(10-8-16)14(11-19)12-5-3-6-13(17)15(12)18/h3,5-6,14H,4,7-11,19H2,1-2H3
InChIKeyAVDXNLCUUYSGFU-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine (CID 114487946) is 2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine is CC1(C)CCCN(C(CN)c2cccc(Cl)c2F)CC1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine?
The InChIKey is AVDXNLCUUYSGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/c1-16(2)7-4-9-20(10-8-16)14(11-19)12-5-3-6-13(17)15(12)18/h3,5-6,14H,4,7-11,19H2,1-2H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine?
2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine has a molecular weight of 298.83 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-2-(4,4-dimethylazepan-1-yl)ethanamine is sourced from PubChem (CID 114487946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).