4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline

C13H10ClF2NO — CID 112740952

IUPAC4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline
SMILESCc1c(Cl)ccc(N)c1Oc1ccc(F)c(F)c1
InChIInChI=1S/C13H10ClF2NO/c1-7-9(14)3-5-12(17)13(7)18-8-2-4-10(15)11(16)6-8/h2-6H,17H2,1H3
InChIKeyYCQHVOZQCLPZPC-UHFFFAOYSA-N
MW269.68 g/mol
LogP4.30
Rot. Bonds2

About 4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline

4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline (PubChem CID 112740952) has the molecular formula C13H10ClF2NO and a molecular weight of 269.68 g/mol. Its IUPAC name is 4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline.

Molecular Properties

Compound Name4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline
PubChem CID112740952
Molecular FormulaC13H10ClF2NO
Molecular Weight269.68 g/mol
Exact Mass269.04
IUPAC Name4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline
SMILESCc1c(Cl)ccc(N)c1Oc1ccc(F)c(F)c1
InChIInChI=1S/C13H10ClF2NO/c1-7-9(14)3-5-12(17)13(7)18-8-2-4-10(15)11(16)6-8/h2-6H,17H2,1H3
InChIKeyYCQHVOZQCLPZPC-UHFFFAOYSA-N
XLogP4.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-methyl-2-(4-methylphenoxy)aniline
CID 112740948
4-chloro-2-(2-chloro-5-fluorophenoxy)-3-methylaniline
CID 112740963
2-(4-chloro-3-fluorophenoxy)-6-methylpyridin-3-amine
CID 82716853
2-(4-chloro-3-fluorophenoxy)-5-methylaniline
CID 82716538
3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline
CID 106891029
4-(2,5-dichlorophenoxy)-2-methylaniline
CID 43436377
5-bromo-6-(4-chloro-3-fluorophenoxy)-4-methylpyridin-3-amine
CID 113420590
1-chloro-2-[1-(4-chlorophenyl)ethoxy]-4-(3,4-difluorophenoxy)benzene
CID 54389256
6-(4-chloro-3-fluorophenoxy)-5-methylpyrimidin-4-amine
CID 82719264
5-bromo-4-(3,4-difluorophenoxy)pyridin-3-amine
CID 103518756
4-[2-(3,4-difluorophenoxy)ethoxy]-2-methylaniline
CID 39379204
5-(4-chloro-3-fluorophenoxy)-1,3-dimethylpyrazol-4-amine
CID 82716620

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline?
The IUPAC name of 4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline (CID 112740952) is 4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline.
What is the SMILES notation for 4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline?
The canonical SMILES for 4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline is Cc1c(Cl)ccc(N)c1Oc1ccc(F)c(F)c1.
What is the InChIKey of 4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline?
The InChIKey is YCQHVOZQCLPZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NO/c1-7-9(14)3-5-12(17)13(7)18-8-2-4-10(15)11(16)6-8/h2-6H,17H2,1H3.
What are the key properties of 4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline?
4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline has a molecular weight of 269.68 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-difluorophenoxy)-3-methylaniline is sourced from PubChem (CID 112740952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).