2-chloro-N-(3-fluoropropyl)-3-methylaniline

C10H13ClFN — CID 126975417

IUPAC2-chloro-N-(3-fluoropropyl)-3-methylaniline
SMILESCc1cccc(NCCCF)c1Cl
InChIInChI=1S/C10H13ClFN/c1-8-4-2-5-9(10(8)11)13-7-3-6-12/h2,4-5,13H,3,6-7H2,1H3
InChIKeyGBYKHYYPGFHYSY-UHFFFAOYSA-N
MW201.67 g/mol
LogP3.42
Rot. Bonds4

About 2-chloro-N-(3-fluoropropyl)-3-methylaniline

2-chloro-N-(3-fluoropropyl)-3-methylaniline (PubChem CID 126975417) has the molecular formula C10H13ClFN and a molecular weight of 201.67 g/mol. Its IUPAC name is 2-chloro-N-(3-fluoropropyl)-3-methylaniline.

Molecular Properties

Compound Name2-chloro-N-(3-fluoropropyl)-3-methylaniline
PubChem CID126975417
Molecular FormulaC10H13ClFN
Molecular Weight201.67 g/mol
Exact Mass201.07
IUPAC Name2-chloro-N-(3-fluoropropyl)-3-methylaniline
SMILESCc1cccc(NCCCF)c1Cl
InChIInChI=1S/C10H13ClFN/c1-8-4-2-5-9(10(8)11)13-7-3-6-12/h2,4-5,13H,3,6-7H2,1H3
InChIKeyGBYKHYYPGFHYSY-UHFFFAOYSA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.67
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-fluoropropyl)-3-methylaniline?
The IUPAC name of 2-chloro-N-(3-fluoropropyl)-3-methylaniline (CID 126975417) is 2-chloro-N-(3-fluoropropyl)-3-methylaniline.
What is the SMILES notation for 2-chloro-N-(3-fluoropropyl)-3-methylaniline?
The canonical SMILES for 2-chloro-N-(3-fluoropropyl)-3-methylaniline is Cc1cccc(NCCCF)c1Cl.
What is the InChIKey of 2-chloro-N-(3-fluoropropyl)-3-methylaniline?
The InChIKey is GBYKHYYPGFHYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN/c1-8-4-2-5-9(10(8)11)13-7-3-6-12/h2,4-5,13H,3,6-7H2,1H3.
What are the key properties of 2-chloro-N-(3-fluoropropyl)-3-methylaniline?
2-chloro-N-(3-fluoropropyl)-3-methylaniline has a molecular weight of 201.67 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-fluoropropyl)-3-methylaniline is sourced from PubChem (CID 126975417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).