4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline

C8H6Cl2F3N — CID 119021391

IUPAC4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline
SMILESNc1c(CCl)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C8H6Cl2F3N/c9-3-4-1-5(10)2-6(7(4)14)8(11,12)13/h1-2H,3,14H2
InChIKeyJTFLBWYISGPMIN-UHFFFAOYSA-N
MW244.04 g/mol
LogP3.68
Rot. Bonds1

About 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline

4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline (PubChem CID 119021391) has the molecular formula C8H6Cl2F3N and a molecular weight of 244.04 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline
PubChem CID119021391
Molecular FormulaC8H6Cl2F3N
Molecular Weight244.04 g/mol
Exact Mass242.98
IUPAC Name4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline
SMILESNc1c(CCl)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C8H6Cl2F3N/c9-3-4-1-5(10)2-6(7(4)14)8(11,12)13/h1-2H,3,14H2
InChIKeyJTFLBWYISGPMIN-UHFFFAOYSA-N
XLogP3.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.04
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-bromo-4-chloro-6-(chloromethyl)aniline
CID 149367160
2-chloro-4-(chloromethyl)-5-(trifluoromethyl)aniline
CID 131011851
5-chloro-2-methyl-3-(trifluoromethyl)aniline
CID 130983523
2-(3-aminopropyl)-4-chloro-6-(trifluoromethyl)phenol
CID 117386940
4-chloro-2-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 118816855
1-(chloromethyl)-4-(4-chlorophenyl)-2-(trifluoromethyl)benzene
CID 22326912
4-chloro-2-(2-hydroxyethyl)-6-(trifluoromethyl)phenol
CID 117353847
3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline
CID 131054577
2-chloro-4,6-bis(trifluoromethyl)aniline
CID 21396780
5-chloro-2-(difluoromethyl)-1,3-bis(trifluoromethyl)benzene
CID 119001959
4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine
CID 117452182
2-amino-4-chloro-6-(trifluoromethyl)benzenesulfonamide
CID 119010128

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline (CID 119021391) is 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline is Nc1c(CCl)cc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline?
The InChIKey is JTFLBWYISGPMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2F3N/c9-3-4-1-5(10)2-6(7(4)14)8(11,12)13/h1-2H,3,14H2.
What are the key properties of 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline?
4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline has a molecular weight of 244.04 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline is sourced from PubChem (CID 119021391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).