4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline

C13H9ClF3NO — CID 116688566

IUPAC4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline
SMILESNc1ccc(Oc2cccc(Cl)c2F)c(C(F)F)c1
InChIInChI=1S/C13H9ClF3NO/c14-9-2-1-3-11(12(9)15)19-10-5-4-7(18)6-8(10)13(16)17/h1-6,13H,18H2
InChIKeyBCSZMMQFUZYSGJ-UHFFFAOYSA-N
MW287.67 g/mol
LogP4.79
Rot. Bonds3

About 4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline

4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline (PubChem CID 116688566) has the molecular formula C13H9ClF3NO and a molecular weight of 287.67 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline
PubChem CID116688566
Molecular FormulaC13H9ClF3NO
Molecular Weight287.67 g/mol
Exact Mass287.03
IUPAC Name4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline
SMILESNc1ccc(Oc2cccc(Cl)c2F)c(C(F)F)c1
InChIInChI=1S/C13H9ClF3NO/c14-9-2-1-3-11(12(9)15)19-10-5-4-7(18)6-8(10)13(16)17/h1-6,13H,18H2
InChIKeyBCSZMMQFUZYSGJ-UHFFFAOYSA-N
XLogP4.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 54.79
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

1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline
CID 63735003
3-(difluoromethyl)-4-[2-(trifluoromethyl)phenoxy]aniline
CID 63735664
1-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]ethanol
CID 116689382
5-bromo-2-(3-chloro-2-fluorophenoxy)aniline
CID 116688643
4-amino-2-(3-chloro-2-fluorophenoxy)benzamide
CID 116688642
methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
CID 116689744
2-(3-chloro-2-fluorophenoxy)-6-methoxyaniline
CID 116688655
3-(difluoromethyl)-4-(2,5-dimethylphenoxy)aniline
CID 63735666
4-(4-chloro-3-ethylphenoxy)-3-(difluoromethyl)aniline
CID 63735170
(1R)-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]ethanamine
CID 104892667
1-N-(2,6-dichlorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 65469470

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline?
The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline (CID 116688566) is 4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline.
What is the SMILES notation for 4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline?
The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline is Nc1ccc(Oc2cccc(Cl)c2F)c(C(F)F)c1.
What is the InChIKey of 4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline?
The InChIKey is BCSZMMQFUZYSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO/c14-9-2-1-3-11(12(9)15)19-10-5-4-7(18)6-8(10)13(16)17/h1-6,13H,18H2.
What are the key properties of 4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline?
4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline has a molecular weight of 287.67 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline is sourced from PubChem (CID 116688566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).