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

C8H8ClF3N2O — CID 118812087

IUPAC4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline
SMILESNCc1c(Cl)cc(N)cc1OC(F)(F)F
InChIInChI=1S/C8H8ClF3N2O/c9-6-1-4(14)2-7(5(6)3-13)15-8(10,11)12/h1-2H,3,13-14H2
InChIKeyUNEKZUNPYGQLNX-UHFFFAOYSA-N
MW240.61 g/mol
LogP2.28
Rot. Bonds2

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

4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline (PubChem CID 118812087) has the molecular formula C8H8ClF3N2O and a molecular weight of 240.61 g/mol. Its IUPAC name is 4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline
PubChem CID118812087
Molecular FormulaC8H8ClF3N2O
Molecular Weight240.61 g/mol
Exact Mass240.03
IUPAC Name4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline
SMILESNCc1c(Cl)cc(N)cc1OC(F)(F)F
InChIInChI=1S/C8H8ClF3N2O/c9-6-1-4(14)2-7(5(6)3-13)15-8(10,11)12/h1-2H,3,13-14H2
InChIKeyUNEKZUNPYGQLNX-UHFFFAOYSA-N
XLogP2.28
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline?
The IUPAC name of 4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline (CID 118812087) is 4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline?
The canonical SMILES for 4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline is NCc1c(Cl)cc(N)cc1OC(F)(F)F.
What is the InChIKey of 4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline?
The InChIKey is UNEKZUNPYGQLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O/c9-6-1-4(14)2-7(5(6)3-13)15-8(10,11)12/h1-2H,3,13-14H2.
What are the key properties of 4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline?
4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline has a molecular weight of 240.61 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-chloro-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 118812087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).