2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline

C9H9Cl2F2N — CID 156531013

IUPAC2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline
SMILESCC(C)c1c(F)c(N)c(Cl)c(F)c1Cl
InChIInChI=1S/C9H9Cl2F2N/c1-3(2)4-5(10)8(13)6(11)9(14)7(4)12/h3H,14H2,1-2H3
InChIKeyLEZNUAIVIUZKRP-UHFFFAOYSA-N
MW240.08 g/mol
LogP3.98
Rot. Bonds1

About 2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline

2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline (PubChem CID 156531013) has the molecular formula C9H9Cl2F2N and a molecular weight of 240.08 g/mol. Its IUPAC name is 2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline.

Molecular Properties

Compound Name2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline
PubChem CID156531013
Molecular FormulaC9H9Cl2F2N
Molecular Weight240.08 g/mol
Exact Mass239.01
IUPAC Name2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline
SMILESCC(C)c1c(F)c(N)c(Cl)c(F)c1Cl
InChIInChI=1S/C9H9Cl2F2N/c1-3(2)4-5(10)8(13)6(11)9(14)7(4)12/h3H,14H2,1-2H3
InChIKeyLEZNUAIVIUZKRP-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.08
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline?
The IUPAC name of 2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline (CID 156531013) is 2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline.
What is the SMILES notation for 2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline?
The canonical SMILES for 2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline is CC(C)c1c(F)c(N)c(Cl)c(F)c1Cl.
What is the InChIKey of 2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline?
The InChIKey is LEZNUAIVIUZKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2F2N/c1-3(2)4-5(10)8(13)6(11)9(14)7(4)12/h3H,14H2,1-2H3.
What are the key properties of 2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline?
2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline has a molecular weight of 240.08 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline is sourced from PubChem (CID 156531013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).