2-(2-ethylazepan-1-yl)-4,5-difluoroaniline

C14H20F2N2 — CID 112751845

IUPAC2-(2-ethylazepan-1-yl)-4,5-difluoroaniline
SMILESCCC1CCCCCN1c1cc(F)c(F)cc1N
InChIInChI=1S/C14H20F2N2/c1-2-10-6-4-3-5-7-18(10)14-9-12(16)11(15)8-13(14)17/h8-10H,2-7,17H2,1H3
InChIKeyNWRWKMJATFRMBT-UHFFFAOYSA-N
MW254.32 g/mol
LogP3.71
Rot. Bonds2

About 2-(2-ethylazepan-1-yl)-4,5-difluoroaniline

2-(2-ethylazepan-1-yl)-4,5-difluoroaniline (PubChem CID 112751845) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 g/mol. Its IUPAC name is 2-(2-ethylazepan-1-yl)-4,5-difluoroaniline.

Molecular Properties

Compound Name2-(2-ethylazepan-1-yl)-4,5-difluoroaniline
PubChem CID112751845
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name2-(2-ethylazepan-1-yl)-4,5-difluoroaniline
SMILESCCC1CCCCCN1c1cc(F)c(F)cc1N
InChIInChI=1S/C14H20F2N2/c1-2-10-6-4-3-5-7-18(10)14-9-12(16)11(15)8-13(14)17/h8-10H,2-7,17H2,1H3
InChIKeyNWRWKMJATFRMBT-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline
CID 104688790
4-(2-ethylpiperidin-1-yl)-5-fluoro-2-methoxyaniline
CID 107258766
2-(2-ethylazepan-1-yl)-6-fluoroaniline
CID 104688888
4-(2-ethylpyrrolidin-1-yl)-5-fluoro-2-methoxyaniline
CID 107258876
4-amino-3-(2-ethylazepan-1-yl)benzoic acid
CID 113441876
[1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol
CID 116634014
[1-(2-amino-5-bromo-4-fluorophenyl)piperidin-2-yl]methanol
CID 116735604
2-[1-(2-amino-5-ethoxy-4-fluorophenyl)piperidin-2-yl]ethanol
CID 63593025
4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile
CID 104689833
(1R)-1-[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 63368240
[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]methanamine
CID 43313937
1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
CID 104690171

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylazepan-1-yl)-4,5-difluoroaniline?
The IUPAC name of 2-(2-ethylazepan-1-yl)-4,5-difluoroaniline (CID 112751845) is 2-(2-ethylazepan-1-yl)-4,5-difluoroaniline.
What is the SMILES notation for 2-(2-ethylazepan-1-yl)-4,5-difluoroaniline?
The canonical SMILES for 2-(2-ethylazepan-1-yl)-4,5-difluoroaniline is CCC1CCCCCN1c1cc(F)c(F)cc1N.
What is the InChIKey of 2-(2-ethylazepan-1-yl)-4,5-difluoroaniline?
The InChIKey is NWRWKMJATFRMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-2-10-6-4-3-5-7-18(10)14-9-12(16)11(15)8-13(14)17/h8-10H,2-7,17H2,1H3.
What are the key properties of 2-(2-ethylazepan-1-yl)-4,5-difluoroaniline?
2-(2-ethylazepan-1-yl)-4,5-difluoroaniline has a molecular weight of 254.32 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylazepan-1-yl)-4,5-difluoroaniline is sourced from PubChem (CID 112751845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).