2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline

C16H13Cl3FN — CID 43633053

IUPAC2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline
SMILESFc1cccc(C2CC(Nc3cc(Cl)c(Cl)cc3Cl)C2)c1
InChIInChI=1S/C16H13Cl3FN/c17-13-7-15(19)16(8-14(13)18)21-12-5-10(6-12)9-2-1-3-11(20)4-9/h1-4,7-8,10,12,21H,5-6H2
InChIKeyOPLPIVSJFHAKFE-UHFFFAOYSA-N
MW344.64 g/mol
LogP6.14
Rot. Bonds3

About 2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline

2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline (PubChem CID 43633053) has the molecular formula C16H13Cl3FN and a molecular weight of 344.64 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline
PubChem CID43633053
Molecular FormulaC16H13Cl3FN
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline
SMILESFc1cccc(C2CC(Nc3cc(Cl)c(Cl)cc3Cl)C2)c1
InChIInChI=1S/C16H13Cl3FN/c17-13-7-15(19)16(8-14(13)18)21-12-5-10(6-12)9-2-1-3-11(20)4-9/h1-4,7-8,10,12,21H,5-6H2
InChIKeyOPLPIVSJFHAKFE-UHFFFAOYSA-N
XLogP6.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.64
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline (CID 43633053) is 2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline is Fc1cccc(C2CC(Nc3cc(Cl)c(Cl)cc3Cl)C2)c1.
What is the InChIKey of 2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline?
The InChIKey is OPLPIVSJFHAKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3FN/c17-13-7-15(19)16(8-14(13)18)21-12-5-10(6-12)9-2-1-3-11(20)4-9/h1-4,7-8,10,12,21H,5-6H2.
What are the key properties of 2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline?
2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline has a molecular weight of 344.64 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline is sourced from PubChem (CID 43633053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).