4-(2,2-dimethylpropyl)-3-fluoroaniline

C11H16FN — CID 121316201

IUPAC4-(2,2-dimethylpropyl)-3-fluoroaniline
SMILESCC(C)(C)Cc1ccc(N)cc1F
InChIInChI=1S/C11H16FN/c1-11(2,3)7-8-4-5-9(13)6-10(8)12/h4-6H,7,13H2,1-3H3
InChIKeyCLQQBCGUVBDJNJ-UHFFFAOYSA-N
MW181.25 g/mol
LogP3.00
Rot. Bonds1

About 4-(2,2-dimethylpropyl)-3-fluoroaniline

4-(2,2-dimethylpropyl)-3-fluoroaniline (PubChem CID 121316201) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-3-fluoroaniline
PubChem CID121316201
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name4-(2,2-dimethylpropyl)-3-fluoroaniline
SMILESCC(C)(C)Cc1ccc(N)cc1F
InChIInChI=1S/C11H16FN/c1-11(2,3)7-8-4-5-9(13)6-10(8)12/h4-6H,7,13H2,1-3H3
InChIKeyCLQQBCGUVBDJNJ-UHFFFAOYSA-N
XLogP3.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 53.00
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 4-(2,2-dimethylpropyl)-3-fluoroaniline?
The IUPAC name of 4-(2,2-dimethylpropyl)-3-fluoroaniline (CID 121316201) is 4-(2,2-dimethylpropyl)-3-fluoroaniline.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-3-fluoroaniline?
The canonical SMILES for 4-(2,2-dimethylpropyl)-3-fluoroaniline is CC(C)(C)Cc1ccc(N)cc1F.
What is the InChIKey of 4-(2,2-dimethylpropyl)-3-fluoroaniline?
The InChIKey is CLQQBCGUVBDJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN/c1-11(2,3)7-8-4-5-9(13)6-10(8)12/h4-6H,7,13H2,1-3H3.
What are the key properties of 4-(2,2-dimethylpropyl)-3-fluoroaniline?
4-(2,2-dimethylpropyl)-3-fluoroaniline has a molecular weight of 181.25 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-3-fluoroaniline is sourced from PubChem (CID 121316201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).