3-chloro-4-(difluoromethoxy)aniline

C7H6ClF2NO — CID 2064153

IUPAC3-chloro-4-(difluoromethoxy)aniline
SMILESNc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C7H6ClF2NO/c8-5-3-4(11)1-2-6(5)12-7(9)10/h1-3,7H,11H2
InChIKeySECIIRUYYUOYEN-UHFFFAOYSA-N
MW193.58 g/mol
LogP2.52
Rot. Bonds2

About 3-chloro-4-(difluoromethoxy)aniline

3-chloro-4-(difluoromethoxy)aniline (PubChem CID 2064153) has the molecular formula C7H6ClF2NO and a molecular weight of 193.58 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)aniline
PubChem CID2064153
Molecular FormulaC7H6ClF2NO
Molecular Weight193.58 g/mol
Exact Mass193.01
IUPAC Name3-chloro-4-(difluoromethoxy)aniline
SMILESNc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C7H6ClF2NO/c8-5-3-4(11)1-2-6(5)12-7(9)10/h1-3,7H,11H2
InChIKeySECIIRUYYUOYEN-UHFFFAOYSA-N
XLogP2.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.58
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)aniline (CID 2064153) is 3-chloro-4-(difluoromethoxy)aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)aniline is Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)aniline?
The InChIKey is SECIIRUYYUOYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF2NO/c8-5-3-4(11)1-2-6(5)12-7(9)10/h1-3,7H,11H2.
What are the key properties of 3-chloro-4-(difluoromethoxy)aniline?
3-chloro-4-(difluoromethoxy)aniline has a molecular weight of 193.58 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)aniline is sourced from PubChem (CID 2064153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).