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

C8H4ClF6NO — CID 171036140

IUPAC3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline
SMILESNc1cc(Cl)c(C(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C8H4ClF6NO/c9-4-1-3(16)2-5(17-8(13,14)15)6(4)7(10,11)12/h1-2H,16H2
InChIKeyHGURDTBFHZBVPT-UHFFFAOYSA-N
MW279.57 g/mol
LogP3.84
Rot. Bonds1

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

3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline (PubChem CID 171036140) has the molecular formula C8H4ClF6NO and a molecular weight of 279.57 g/mol. Its IUPAC name is 3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline
PubChem CID171036140
Molecular FormulaC8H4ClF6NO
Molecular Weight279.57 g/mol
Exact Mass278.99
IUPAC Name3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline
SMILESNc1cc(Cl)c(C(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C8H4ClF6NO/c9-4-1-3(16)2-5(17-8(13,14)15)6(4)7(10,11)12/h1-2H,16H2
InChIKeyHGURDTBFHZBVPT-UHFFFAOYSA-N
XLogP3.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline (CID 171036140) is 3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline is Nc1cc(Cl)c(C(F)(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline?
The InChIKey is HGURDTBFHZBVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF6NO/c9-4-1-3(16)2-5(17-8(13,14)15)6(4)7(10,11)12/h1-2H,16H2.
What are the key properties of 3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline?
3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline has a molecular weight of 279.57 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(trifluoromethoxy)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 171036140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).