3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline

C14H11ClF3NO — CID 155146049

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline
SMILESNc1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H11ClF3NO/c15-12-7-10(14(16,17)18)4-5-13(12)20-8-9-2-1-3-11(19)6-9/h1-7H,8,19H2
InChIKeyCBDWQCSPCBXORF-UHFFFAOYSA-N
MW301.70 g/mol
LogP4.52
Rot. Bonds3

About 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline (PubChem CID 155146049) has the molecular formula C14H11ClF3NO and a molecular weight of 301.70 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline
PubChem CID155146049
Molecular FormulaC14H11ClF3NO
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline
SMILESNc1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H11ClF3NO/c15-12-7-10(14(16,17)18)4-5-13(12)20-8-9-2-1-3-11(19)6-9/h1-7H,8,19H2
InChIKeyCBDWQCSPCBXORF-UHFFFAOYSA-N
XLogP4.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 54.52
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-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline (CID 155146049) is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline is Nc1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline?
The InChIKey is CBDWQCSPCBXORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO/c15-12-7-10(14(16,17)18)4-5-13(12)20-8-9-2-1-3-11(19)6-9/h1-7H,8,19H2.
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline?
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline has a molecular weight of 301.70 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]aniline is sourced from PubChem (CID 155146049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).