3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline

C8H6Cl2F3N — CID 131054577

IUPAC3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline
SMILESNc1cc(Cl)c(C(F)(F)F)c(CCl)c1
InChIInChI=1S/C8H6Cl2F3N/c9-3-4-1-5(14)2-6(10)7(4)8(11,12)13/h1-2H,3,14H2
InChIKeyBWUFMJYNQPNPFD-UHFFFAOYSA-N
MW244.04 g/mol
LogP3.68
Rot. Bonds1

About 3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline

3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline (PubChem CID 131054577) has the molecular formula C8H6Cl2F3N and a molecular weight of 244.04 g/mol. Its IUPAC name is 3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline
PubChem CID131054577
Molecular FormulaC8H6Cl2F3N
Molecular Weight244.04 g/mol
Exact Mass242.98
IUPAC Name3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline
SMILESNc1cc(Cl)c(C(F)(F)F)c(CCl)c1
InChIInChI=1S/C8H6Cl2F3N/c9-3-4-1-5(14)2-6(10)7(4)8(11,12)13/h1-2H,3,14H2
InChIKeyBWUFMJYNQPNPFD-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

[5-amino-3-chloro-2-(trifluoromethyl)phenyl]methanol
CID 131094748
2-chloro-4-(chloromethyl)-3-(trifluoromethyl)aniline
CID 130971493
2-chloro-4-(chloromethyl)-5-(trifluoromethyl)aniline
CID 131011851
[3-chloro-2,5-bis(trifluoromethyl)phenyl]methanol
CID 119020777
1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene
CID 135742827
3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)aniline
CID 131611979
3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol
CID 134639229
1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene
CID 70578657
1-chloro-3,5-diethyl-2-(trifluoromethyl)benzene
CID 148992984
4-chloro-2-(chloromethyl)-6-(trifluoromethyl)aniline
CID 119021391
4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline
CID 130970173
[4-amino-2-chloro-6-(trifluoromethyl)phenyl]methanol
CID 118812382

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline (CID 131054577) is 3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline is Nc1cc(Cl)c(C(F)(F)F)c(CCl)c1.
What is the InChIKey of 3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline?
The InChIKey is BWUFMJYNQPNPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2F3N/c9-3-4-1-5(14)2-6(10)7(4)8(11,12)13/h1-2H,3,14H2.
What are the key properties of 3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline?
3-chloro-5-(chloromethyl)-4-(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 3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 131054577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).