3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline

C16H18FN — CID 116545257

IUPAC3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline
SMILESCC(C)Cc1cccc(-c2ccc(N)cc2F)c1
InChIInChI=1S/C16H18FN/c1-11(2)8-12-4-3-5-13(9-12)15-7-6-14(18)10-16(15)17/h3-7,9-11H,8,18H2,1-2H3
InChIKeyXEBRKNFILDKEMU-UHFFFAOYSA-N
MW243.33 g/mol
LogP4.27
Rot. Bonds3

About 3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline

3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline (PubChem CID 116545257) has the molecular formula C16H18FN and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline
PubChem CID116545257
Molecular FormulaC16H18FN
Molecular Weight243.33 g/mol
Exact Mass243.14
IUPAC Name3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline
SMILESCC(C)Cc1cccc(-c2ccc(N)cc2F)c1
InChIInChI=1S/C16H18FN/c1-11(2)8-12-4-3-5-13(9-12)15-7-6-14(18)10-16(15)17/h3-7,9-11H,8,18H2,1-2H3
InChIKeyXEBRKNFILDKEMU-UHFFFAOYSA-N
XLogP4.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline?
The IUPAC name of 3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline (CID 116545257) is 3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline.
What is the SMILES notation for 3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline?
The canonical SMILES for 3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline is CC(C)Cc1cccc(-c2ccc(N)cc2F)c1.
What is the InChIKey of 3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline?
The InChIKey is XEBRKNFILDKEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN/c1-11(2)8-12-4-3-5-13(9-12)15-7-6-14(18)10-16(15)17/h3-7,9-11H,8,18H2,1-2H3.
What are the key properties of 3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline?
3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline has a molecular weight of 243.33 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(2-methylpropyl)phenyl]aniline is sourced from PubChem (CID 116545257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).