5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline

C11H15ClFN — CID 167081777

IUPAC5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline
SMILESCc1c(C)c(F)c(Cl)c(C(C)C)c1N
InChIInChI=1S/C11H15ClFN/c1-5(2)8-9(12)10(13)6(3)7(4)11(8)14/h5H,14H2,1-4H3
InChIKeyKBYDLBGHQDACSL-UHFFFAOYSA-N
MW215.70 g/mol
LogP3.80
Rot. Bonds1

About 5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline

5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline (PubChem CID 167081777) has the molecular formula C11H15ClFN and a molecular weight of 215.70 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline.

Molecular Properties

Compound Name5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline
PubChem CID167081777
Molecular FormulaC11H15ClFN
Molecular Weight215.70 g/mol
Exact Mass215.09
IUPAC Name5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline
SMILESCc1c(C)c(F)c(Cl)c(C(C)C)c1N
InChIInChI=1S/C11H15ClFN/c1-5(2)8-9(12)10(13)6(3)7(4)11(8)14/h5H,14H2,1-4H3
InChIKeyKBYDLBGHQDACSL-UHFFFAOYSA-N
XLogP3.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 53.80
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 5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline?
The IUPAC name of 5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline (CID 167081777) is 5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline.
What is the SMILES notation for 5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline?
The canonical SMILES for 5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline is Cc1c(C)c(F)c(Cl)c(C(C)C)c1N.
What is the InChIKey of 5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline?
The InChIKey is KBYDLBGHQDACSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN/c1-5(2)8-9(12)10(13)6(3)7(4)11(8)14/h5H,14H2,1-4H3.
What are the key properties of 5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline?
5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline has a molecular weight of 215.70 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline is sourced from PubChem (CID 167081777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).