1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine

C14H15FN2 — CID 134489841

IUPAC1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine
SMILESCc1ccc(NCc2ccccc2)c(F)c1N
InChIInChI=1S/C14H15FN2/c1-10-7-8-12(13(15)14(10)16)17-9-11-5-3-2-4-6-11/h2-8,17H,9,16H2,1H3
InChIKeyUVHMWVFBLPHDKN-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.33
Rot. Bonds3

About 1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine

1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine (PubChem CID 134489841) has the molecular formula C14H15FN2 and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine
PubChem CID134489841
Molecular FormulaC14H15FN2
Molecular Weight230.29 g/mol
Exact Mass230.12
IUPAC Name1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine
SMILESCc1ccc(NCc2ccccc2)c(F)c1N
InChIInChI=1S/C14H15FN2/c1-10-7-8-12(13(15)14(10)16)17-9-11-5-3-2-4-6-11/h2-8,17H,9,16H2,1H3
InChIKeyUVHMWVFBLPHDKN-UHFFFAOYSA-N
XLogP3.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine (CID 134489841) is 1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine is Cc1ccc(NCc2ccccc2)c(F)c1N.
What is the InChIKey of 1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine?
The InChIKey is UVHMWVFBLPHDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2/c1-10-7-8-12(13(15)14(10)16)17-9-11-5-3-2-4-6-11/h2-8,17H,9,16H2,1H3.
What are the key properties of 1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine?
1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine has a molecular weight of 230.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 134489841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).