N-butyl-3-chloro-4-fluoroaniline

C10H13ClFN — CID 28877010

IUPACN-butyl-3-chloro-4-fluoroaniline
SMILESCCCCNc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H13ClFN/c1-2-3-6-13-8-4-5-10(12)9(11)7-8/h4-5,7,13H,2-3,6H2,1H3
InChIKeyFAWUGIRMLUJMCI-UHFFFAOYSA-N
MW201.67 g/mol
LogP3.69
Rot. Bonds4

About N-butyl-3-chloro-4-fluoroaniline

N-butyl-3-chloro-4-fluoroaniline (PubChem CID 28877010) has the molecular formula C10H13ClFN and a molecular weight of 201.67 g/mol. Its IUPAC name is N-butyl-3-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-butyl-3-chloro-4-fluoroaniline
PubChem CID28877010
Molecular FormulaC10H13ClFN
Molecular Weight201.67 g/mol
Exact Mass201.07
IUPAC NameN-butyl-3-chloro-4-fluoroaniline
SMILESCCCCNc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H13ClFN/c1-2-3-6-13-8-4-5-10(12)9(11)7-8/h4-5,7,13H,2-3,6H2,1H3
InChIKeyFAWUGIRMLUJMCI-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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 N-butyl-3-chloro-4-fluoroaniline?
The IUPAC name of N-butyl-3-chloro-4-fluoroaniline (CID 28877010) is N-butyl-3-chloro-4-fluoroaniline.
What is the SMILES notation for N-butyl-3-chloro-4-fluoroaniline?
The canonical SMILES for N-butyl-3-chloro-4-fluoroaniline is CCCCNc1ccc(F)c(Cl)c1.
What is the InChIKey of N-butyl-3-chloro-4-fluoroaniline?
The InChIKey is FAWUGIRMLUJMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN/c1-2-3-6-13-8-4-5-10(12)9(11)7-8/h4-5,7,13H,2-3,6H2,1H3.
What are the key properties of N-butyl-3-chloro-4-fluoroaniline?
N-butyl-3-chloro-4-fluoroaniline has a molecular weight of 201.67 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-4-fluoroaniline is sourced from PubChem (CID 28877010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).