4-chloro-2-methoxy-N-(trifluoromethyl)aniline

C8H7ClF3NO — CID 69308875

IUPAC4-chloro-2-methoxy-N-(trifluoromethyl)aniline
SMILESCOc1cc(Cl)ccc1NC(F)(F)F
InChIInChI=1S/C8H7ClF3NO/c1-14-7-4-5(9)2-3-6(7)13-8(10,11)12/h2-4,13H,1H3
InChIKeyJVBTVDWPWLGBQN-UHFFFAOYSA-N
MW225.60 g/mol
LogP3.28
Rot. Bonds2

About 4-chloro-2-methoxy-N-(trifluoromethyl)aniline

4-chloro-2-methoxy-N-(trifluoromethyl)aniline (PubChem CID 69308875) has the molecular formula C8H7ClF3NO and a molecular weight of 225.60 g/mol. Its IUPAC name is 4-chloro-2-methoxy-N-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-2-methoxy-N-(trifluoromethyl)aniline
PubChem CID69308875
Molecular FormulaC8H7ClF3NO
Molecular Weight225.60 g/mol
Exact Mass225.02
IUPAC Name4-chloro-2-methoxy-N-(trifluoromethyl)aniline
SMILESCOc1cc(Cl)ccc1NC(F)(F)F
InChIInChI=1S/C8H7ClF3NO/c1-14-7-4-5(9)2-3-6(7)13-8(10,11)12/h2-4,13H,1H3
InChIKeyJVBTVDWPWLGBQN-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.60
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-N-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-2-methoxy-N-(trifluoromethyl)aniline (CID 69308875) is 4-chloro-2-methoxy-N-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-2-methoxy-N-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-2-methoxy-N-(trifluoromethyl)aniline is COc1cc(Cl)ccc1NC(F)(F)F.
What is the InChIKey of 4-chloro-2-methoxy-N-(trifluoromethyl)aniline?
The InChIKey is JVBTVDWPWLGBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO/c1-14-7-4-5(9)2-3-6(7)13-8(10,11)12/h2-4,13H,1H3.
What are the key properties of 4-chloro-2-methoxy-N-(trifluoromethyl)aniline?
4-chloro-2-methoxy-N-(trifluoromethyl)aniline has a molecular weight of 225.60 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-N-(trifluoromethyl)aniline is sourced from PubChem (CID 69308875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).