4-(4-fluoro-4-methylazepan-1-yl)aniline

C13H19FN2 — CID 115033479

IUPAC4-(4-fluoro-4-methylazepan-1-yl)aniline
SMILESCC1(F)CCCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C13H19FN2/c1-13(14)7-2-9-16(10-8-13)12-5-3-11(15)4-6-12/h3-6H,2,7-10,15H2,1H3
InChIKeyDVZNBDXEPOSNDW-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.99
Rot. Bonds1

About 4-(4-fluoro-4-methylazepan-1-yl)aniline

4-(4-fluoro-4-methylazepan-1-yl)aniline (PubChem CID 115033479) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-(4-fluoro-4-methylazepan-1-yl)aniline.

Molecular Properties

Compound Name4-(4-fluoro-4-methylazepan-1-yl)aniline
PubChem CID115033479
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name4-(4-fluoro-4-methylazepan-1-yl)aniline
SMILESCC1(F)CCCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C13H19FN2/c1-13(14)7-2-9-16(10-8-13)12-5-3-11(15)4-6-12/h3-6H,2,7-10,15H2,1H3
InChIKeyDVZNBDXEPOSNDW-UHFFFAOYSA-N
XLogP2.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.99
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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-4-methylazepan-1-yl)aniline?
The IUPAC name of 4-(4-fluoro-4-methylazepan-1-yl)aniline (CID 115033479) is 4-(4-fluoro-4-methylazepan-1-yl)aniline.
What is the SMILES notation for 4-(4-fluoro-4-methylazepan-1-yl)aniline?
The canonical SMILES for 4-(4-fluoro-4-methylazepan-1-yl)aniline is CC1(F)CCCN(c2ccc(N)cc2)CC1.
What is the InChIKey of 4-(4-fluoro-4-methylazepan-1-yl)aniline?
The InChIKey is DVZNBDXEPOSNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-13(14)7-2-9-16(10-8-13)12-5-3-11(15)4-6-12/h3-6H,2,7-10,15H2,1H3.
What are the key properties of 4-(4-fluoro-4-methylazepan-1-yl)aniline?
4-(4-fluoro-4-methylazepan-1-yl)aniline has a molecular weight of 222.31 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-4-methylazepan-1-yl)aniline is sourced from PubChem (CID 115033479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).