2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine

C13H13FN2 — CID 18371722

IUPAC2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine
SMILESNc1ccc(N)c(-c2cccc(CF)c2)c1
InChIInChI=1S/C13H13FN2/c14-8-9-2-1-3-10(6-9)12-7-11(15)4-5-13(12)16/h1-7H,8,15-16H2
InChIKeyWJIOPXREGWYKFN-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.99
Rot. Bonds2

About 2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine

2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine (PubChem CID 18371722) has the molecular formula C13H13FN2 and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine
PubChem CID18371722
Molecular FormulaC13H13FN2
Molecular Weight216.26 g/mol
Exact Mass216.11
IUPAC Name2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine
SMILESNc1ccc(N)c(-c2cccc(CF)c2)c1
InChIInChI=1S/C13H13FN2/c14-8-9-2-1-3-10(6-9)12-7-11(15)4-5-13(12)16/h1-7H,8,15-16H2
InChIKeyWJIOPXREGWYKFN-UHFFFAOYSA-N
XLogP2.99
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.99
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 2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine?
The IUPAC name of 2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine (CID 18371722) is 2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine is Nc1ccc(N)c(-c2cccc(CF)c2)c1.
What is the InChIKey of 2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine?
The InChIKey is WJIOPXREGWYKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2/c14-8-9-2-1-3-10(6-9)12-7-11(15)4-5-13(12)16/h1-7H,8,15-16H2.
What are the key properties of 2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine?
2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine has a molecular weight of 216.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(fluoromethyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 18371722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).