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

C12H17FN2 — CID 10727071

IUPAC4-(azepan-1-yl)-3-fluoroaniline
SMILESNc1ccc(N2CCCCCC2)c(F)c1
InChIInChI=1S/C12H17FN2/c13-11-9-10(14)5-6-12(11)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2
InChIKeyGFCUPQCNINYJKS-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.79
Rot. Bonds1

About 4-(azepan-1-yl)-3-fluoroaniline

4-(azepan-1-yl)-3-fluoroaniline (PubChem CID 10727071) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-fluoroaniline
PubChem CID10727071
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name4-(azepan-1-yl)-3-fluoroaniline
SMILESNc1ccc(N2CCCCCC2)c(F)c1
InChIInChI=1S/C12H17FN2/c13-11-9-10(14)5-6-12(11)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2
InChIKeyGFCUPQCNINYJKS-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3-fluoroaniline?
The IUPAC name of 4-(azepan-1-yl)-3-fluoroaniline (CID 10727071) is 4-(azepan-1-yl)-3-fluoroaniline.
What is the SMILES notation for 4-(azepan-1-yl)-3-fluoroaniline?
The canonical SMILES for 4-(azepan-1-yl)-3-fluoroaniline is Nc1ccc(N2CCCCCC2)c(F)c1.
What is the InChIKey of 4-(azepan-1-yl)-3-fluoroaniline?
The InChIKey is GFCUPQCNINYJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2/c13-11-9-10(14)5-6-12(11)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2.
What are the key properties of 4-(azepan-1-yl)-3-fluoroaniline?
4-(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 4-(azepan-1-yl)-3-fluoroaniline is sourced from PubChem (CID 10727071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).