3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline

C12H19FN3+ — CID 39871074

IUPAC3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline
SMILESC[NH+]1CCCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C12H18FN3/c1-15-5-2-6-16(8-7-15)12-4-3-10(14)9-11(12)13/h3-4,9H,2,5-8,14H2,1H3/p+1
InChIKeyDZVMBVDQVQEWNT-UHFFFAOYSA-O
MW224.30 g/mol
LogP0.13
Rot. Bonds1

About 3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline

3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline (PubChem CID 39871074) has the molecular formula C12H19FN3+ and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline
PubChem CID39871074
Molecular FormulaC12H19FN3+
Molecular Weight224.30 g/mol
Exact Mass224.16
IUPAC Name3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline
SMILESC[NH+]1CCCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C12H18FN3/c1-15-5-2-6-16(8-7-15)12-4-3-10(14)9-11(12)13/h3-4,9H,2,5-8,14H2,1H3/p+1
InChIKeyDZVMBVDQVQEWNT-UHFFFAOYSA-O
XLogP0.13
TPSA33.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.13
H-Bond Donors ≤ 52
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 3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline?
The IUPAC name of 3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline (CID 39871074) is 3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline?
The canonical SMILES for 3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline is C[NH+]1CCCN(c2ccc(N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline?
The InChIKey is DZVMBVDQVQEWNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18FN3/c1-15-5-2-6-16(8-7-15)12-4-3-10(14)9-11(12)13/h3-4,9H,2,5-8,14H2,1H3/p+1.
What are the key properties of 3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline?
3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline has a molecular weight of 224.30 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline is sourced from PubChem (CID 39871074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).