2,4,5-trichloro-N-(3-fluoropropyl)aniline

C9H9Cl3FN — CID 81105879

IUPAC2,4,5-trichloro-N-(3-fluoropropyl)aniline
SMILESFCCCNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H9Cl3FN/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5,14H,1-3H2
InChIKeyKQSBNIAYGBKEQE-UHFFFAOYSA-N
MW256.53 g/mol
LogP4.42
Rot. Bonds4

About 2,4,5-trichloro-N-(3-fluoropropyl)aniline

2,4,5-trichloro-N-(3-fluoropropyl)aniline (PubChem CID 81105879) has the molecular formula C9H9Cl3FN and a molecular weight of 256.53 g/mol. Its IUPAC name is 2,4,5-trichloro-N-(3-fluoropropyl)aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-(3-fluoropropyl)aniline
PubChem CID81105879
Molecular FormulaC9H9Cl3FN
Molecular Weight256.53 g/mol
Exact Mass254.98
IUPAC Name2,4,5-trichloro-N-(3-fluoropropyl)aniline
SMILESFCCCNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H9Cl3FN/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5,14H,1-3H2
InChIKeyKQSBNIAYGBKEQE-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluoropropyl)aniline?
The IUPAC name of 2,4,5-trichloro-N-(3-fluoropropyl)aniline (CID 81105879) is 2,4,5-trichloro-N-(3-fluoropropyl)aniline.
What is the SMILES notation for 2,4,5-trichloro-N-(3-fluoropropyl)aniline?
The canonical SMILES for 2,4,5-trichloro-N-(3-fluoropropyl)aniline is FCCCNc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-(3-fluoropropyl)aniline?
The InChIKey is KQSBNIAYGBKEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3FN/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5,14H,1-3H2.
What are the key properties of 2,4,5-trichloro-N-(3-fluoropropyl)aniline?
2,4,5-trichloro-N-(3-fluoropropyl)aniline has a molecular weight of 256.53 g/mol, XLogP of 4.42, 4 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-fluoropropyl)aniline is sourced from PubChem (CID 81105879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).