2-(azepan-1-yl)-3-fluoroaniline

C12H17FN2 — CID 81311219

IUPAC2-(azepan-1-yl)-3-fluoroaniline
SMILESNc1cccc(F)c1N1CCCCCC1
InChIInChI=1S/C12H17FN2/c13-10-6-5-7-11(14)12(10)15-8-3-1-2-4-9-15/h5-7H,1-4,8-9,14H2
InChIKeyYSPWJJCBNZBQKY-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.79
Rot. Bonds1

About 2-(azepan-1-yl)-3-fluoroaniline

2-(azepan-1-yl)-3-fluoroaniline (PubChem CID 81311219) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3-fluoroaniline.

Molecular Properties

Compound Name2-(azepan-1-yl)-3-fluoroaniline
PubChem CID81311219
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name2-(azepan-1-yl)-3-fluoroaniline
SMILESNc1cccc(F)c1N1CCCCCC1
InChIInChI=1S/C12H17FN2/c13-10-6-5-7-11(14)12(10)15-8-3-1-2-4-9-15/h5-7H,1-4,8-9,14H2
InChIKeyYSPWJJCBNZBQKY-UHFFFAOYSA-N
XLogP2.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.79
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

1-(2-fluoro-6-pyrrolidin-1-ylphenyl)piperidine
CID 168514829
2-(azocan-1-yl)-3-methylaniline
CID 115549922
2-(azepan-1-yl)-3,4-difluoroaniline
CID 62533316
3-chloro-2-piperidin-1-ylaniline;dihydrochloride
CID 53412034
1-(2-amino-6-fluorophenyl)azepan-2-one
CID 81310287
3-fluoro-2-(4-propylazepan-1-yl)aniline
CID 112740498
2-(2-azaspiro[3.4]octan-2-yl)-3-fluoroaniline
CID 81311910
3-fluoro-2-piperidin-1-ylbenzoic acid
CID 62649816
(3-fluoro-2-pyrrolidin-1-ylphenyl)methanamine
CID 82505256
3-(aminomethyl)-2-piperidin-1-ylaniline
CID 70587654
3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline
CID 81312056
2-(3-amino-2-piperidin-1-ylanilino)ethanol
CID 66664718

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3-fluoroaniline?
The IUPAC name of 2-(azepan-1-yl)-3-fluoroaniline (CID 81311219) is 2-(azepan-1-yl)-3-fluoroaniline.
What is the SMILES notation for 2-(azepan-1-yl)-3-fluoroaniline?
The canonical SMILES for 2-(azepan-1-yl)-3-fluoroaniline is Nc1cccc(F)c1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-3-fluoroaniline?
The InChIKey is YSPWJJCBNZBQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2/c13-10-6-5-7-11(14)12(10)15-8-3-1-2-4-9-15/h5-7H,1-4,8-9,14H2.
What are the key properties of 2-(azepan-1-yl)-3-fluoroaniline?
2-(azepan-1-yl)-3-fluoroaniline has a molecular weight of 208.28 g/mol, XLogP of 2.79, 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-fluoroaniline is sourced from PubChem (CID 81311219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).