3-[3-(4-fluorophenyl)-2-methylpropyl]aniline

C16H18FN — CID 19834544

IUPAC3-[3-(4-fluorophenyl)-2-methylpropyl]aniline
SMILESCC(Cc1ccc(F)cc1)Cc1cccc(N)c1
InChIInChI=1S/C16H18FN/c1-12(9-13-5-7-15(17)8-6-13)10-14-3-2-4-16(18)11-14/h2-8,11-12H,9-10,18H2,1H3
InChIKeyKPXQSFLWWCWOJO-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.83
Rot. Bonds4

About 3-[3-(4-fluorophenyl)-2-methylpropyl]aniline

3-[3-(4-fluorophenyl)-2-methylpropyl]aniline (PubChem CID 19834544) has the molecular formula C16H18FN and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-2-methylpropyl]aniline.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-2-methylpropyl]aniline
PubChem CID19834544
Molecular FormulaC16H18FN
Molecular Weight243.33 g/mol
Exact Mass243.14
IUPAC Name3-[3-(4-fluorophenyl)-2-methylpropyl]aniline
SMILESCC(Cc1ccc(F)cc1)Cc1cccc(N)c1
InChIInChI=1S/C16H18FN/c1-12(9-13-5-7-15(17)8-6-13)10-14-3-2-4-16(18)11-14/h2-8,11-12H,9-10,18H2,1H3
InChIKeyKPXQSFLWWCWOJO-UHFFFAOYSA-N
XLogP3.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.83
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-[3-(4-fluorophenyl)-2-methylpropyl]aniline?
The IUPAC name of 3-[3-(4-fluorophenyl)-2-methylpropyl]aniline (CID 19834544) is 3-[3-(4-fluorophenyl)-2-methylpropyl]aniline.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-2-methylpropyl]aniline?
The canonical SMILES for 3-[3-(4-fluorophenyl)-2-methylpropyl]aniline is CC(Cc1ccc(F)cc1)Cc1cccc(N)c1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-2-methylpropyl]aniline?
The InChIKey is KPXQSFLWWCWOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN/c1-12(9-13-5-7-15(17)8-6-13)10-14-3-2-4-16(18)11-14/h2-8,11-12H,9-10,18H2,1H3.
What are the key properties of 3-[3-(4-fluorophenyl)-2-methylpropyl]aniline?
3-[3-(4-fluorophenyl)-2-methylpropyl]aniline has a molecular weight of 243.33 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-2-methylpropyl]aniline is sourced from PubChem (CID 19834544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).