2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline

C8H6Cl2F3NO — CID 131323958

IUPAC2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline
SMILESNc1cc(OC(F)(F)F)c(CCl)cc1Cl
InChIInChI=1S/C8H6Cl2F3NO/c9-3-4-1-5(10)6(14)2-7(4)15-8(11,12)13/h1-2H,3,14H2
InChIKeyAXJVDGPUYMHWSU-UHFFFAOYSA-N
MW260.04 g/mol
LogP3.56
Rot. Bonds2

About 2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline

2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline (PubChem CID 131323958) has the molecular formula C8H6Cl2F3NO and a molecular weight of 260.04 g/mol. Its IUPAC name is 2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline
PubChem CID131323958
Molecular FormulaC8H6Cl2F3NO
Molecular Weight260.04 g/mol
Exact Mass258.98
IUPAC Name2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline
SMILESNc1cc(OC(F)(F)F)c(CCl)cc1Cl
InChIInChI=1S/C8H6Cl2F3NO/c9-3-4-1-5(10)6(14)2-7(4)15-8(11,12)13/h1-2H,3,14H2
InChIKeyAXJVDGPUYMHWSU-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.04
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(chloromethyl)-5-(trifluoromethyl)aniline
CID 131011851
1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene
CID 130937502
2-(aminomethyl)-5-chloro-4-(trifluoromethoxy)aniline
CID 118995380
3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)aniline
CID 131611979
2-chloro-5-(chloromethyl)-3-(trifluoromethoxy)aniline
CID 131324856
4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene
CID 72699152
5-amino-6-(chloromethyl)-3-(trifluoromethoxy)pyridine-2-carbonitrile
CID 131312179
3-chloro-2-(chloromethyl)-6-(trifluoromethoxy)aniline
CID 118999388
2-chloro-4-(chloromethyl)-3-(trifluoromethoxy)aniline
CID 131324862
5-(chloromethyl)-2-methyl-4-(trifluoromethoxy)pyridine
CID 130093298
2-(chloromethyl)-4-ethyl-1-(trifluoromethoxy)benzene
CID 170998699
5-chloro-4-iodo-2-(trifluoromethoxy)aniline
CID 130895645

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline?
The IUPAC name of 2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline (CID 131323958) is 2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline?
The canonical SMILES for 2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline is Nc1cc(OC(F)(F)F)c(CCl)cc1Cl.
What is the InChIKey of 2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline?
The InChIKey is AXJVDGPUYMHWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2F3NO/c9-3-4-1-5(10)6(14)2-7(4)15-8(11,12)13/h1-2H,3,14H2.
What are the key properties of 2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline?
2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline has a molecular weight of 260.04 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 131323958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).