3-chloro-4-fluoroaniline

C6H5ClFN — CID 9708

IUPAC3-chloro-4-fluoroaniline
SMILESNc1ccc(F)c(Cl)c1
InChIInChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
InChIKeyYSEMCVGMNUUNRK-UHFFFAOYSA-N
MW145.56 g/mol
LogP2.06
Rot. Bonds

About 3-chloro-4-fluoroaniline

3-chloro-4-fluoroaniline (PubChem CID 9708) has the molecular formula C6H5ClFN and a molecular weight of 145.56 g/mol. Its IUPAC name is 3-chloro-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-4-fluoroaniline
PubChem CID9708
Molecular FormulaC6H5ClFN
Molecular Weight145.56 g/mol
Exact Mass145.01
IUPAC Name3-chloro-4-fluoroaniline
SMILESNc1ccc(F)c(Cl)c1
InChIInChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
InChIKeyYSEMCVGMNUUNRK-UHFFFAOYSA-N
XLogP2.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.56
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dichloroaniline
CID 7257
2-Chloroaniline
CID 7240
4-Chloroaniline
CID 7812
3,5-Dichloroaniline
CID 12281
2,5-Dichloroaniline
CID 7262
3-Chloroaniline
CID 7932
4-Fluoroaniline
CID 9731
2,3-Dichloroaniline
CID 11844
2,4-Dichloroaniline
CID 11123
2,6-Dichloro-1,4-benzenediamine
CID 11860
4-Chloro-o-phenylenediamine
CID 7263
2-Fluoroaniline
CID 9584

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoroaniline?
The IUPAC name of 3-chloro-4-fluoroaniline (CID 9708) is 3-chloro-4-fluoroaniline.
What is the SMILES notation for 3-chloro-4-fluoroaniline?
The canonical SMILES for 3-chloro-4-fluoroaniline is Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoroaniline?
The InChIKey is YSEMCVGMNUUNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2.
What are the key properties of 3-chloro-4-fluoroaniline?
3-chloro-4-fluoroaniline has a molecular weight of 145.56 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoroaniline is sourced from PubChem (CID 9708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).