2-(azepan-1-yl)-3,4-difluoroaniline

C12H16F2N2 — CID 62533316

IUPAC2-(azepan-1-yl)-3,4-difluoroaniline
SMILESNc1ccc(F)c(F)c1N1CCCCCC1
InChIInChI=1S/C12H16F2N2/c13-9-5-6-10(15)12(11(9)14)16-7-3-1-2-4-8-16/h5-6H,1-4,7-8,15H2
InChIKeyWTIPINKUHSOZNW-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.93
Rot. Bonds1

About 2-(azepan-1-yl)-3,4-difluoroaniline

2-(azepan-1-yl)-3,4-difluoroaniline (PubChem CID 62533316) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3,4-difluoroaniline.

Molecular Properties

Compound Name2-(azepan-1-yl)-3,4-difluoroaniline
PubChem CID62533316
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name2-(azepan-1-yl)-3,4-difluoroaniline
SMILESNc1ccc(F)c(F)c1N1CCCCCC1
InChIInChI=1S/C12H16F2N2/c13-9-5-6-10(15)12(11(9)14)16-7-3-1-2-4-8-16/h5-6H,1-4,7-8,15H2
InChIKeyWTIPINKUHSOZNW-UHFFFAOYSA-N
XLogP2.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.93
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-[4-(6-amino-2,3-difluorophenyl)-1,4-diazepan-1-yl]ethanol
CID 107213977
2-(azepan-1-yl)-3-fluoroaniline
CID 81311219
3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 63168405
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline
CID 115558875
3,4-difluoro-2-(4-methoxypiperidin-1-yl)aniline
CID 55085974
1-(6-amino-2,3-difluorophenyl)-N-methylpiperidine-3-carboxamide
CID 103194423
3,4-difluoro-2-(2,2,6,6-tetramethylmorpholin-4-yl)aniline
CID 102742793
2-chloro-3,5-difluoro-4-piperidin-1-ylaniline
CID 106701631
2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097157
3,4-difluoro-2-(3-morpholin-4-ylpyrrolidin-1-yl)aniline
CID 63168232
2-(azepan-1-yl)-4-chloroaniline
CID 79688976
1-(2-chloro-3,6-difluorophenyl)pyrrolidine
CID 168513043

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3,4-difluoroaniline?
The IUPAC name of 2-(azepan-1-yl)-3,4-difluoroaniline (CID 62533316) is 2-(azepan-1-yl)-3,4-difluoroaniline.
What is the SMILES notation for 2-(azepan-1-yl)-3,4-difluoroaniline?
The canonical SMILES for 2-(azepan-1-yl)-3,4-difluoroaniline is Nc1ccc(F)c(F)c1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-3,4-difluoroaniline?
The InChIKey is WTIPINKUHSOZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2/c13-9-5-6-10(15)12(11(9)14)16-7-3-1-2-4-8-16/h5-6H,1-4,7-8,15H2.
What are the key properties of 2-(azepan-1-yl)-3,4-difluoroaniline?
2-(azepan-1-yl)-3,4-difluoroaniline has a molecular weight of 226.27 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-3,4-difluoroaniline is sourced from PubChem (CID 62533316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).