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

C8H7ClF3NO — CID 130909517

IUPAC3-chloro-5-methoxy-4-(trifluoromethyl)aniline
SMILESCOc1cc(N)cc(Cl)c1C(F)(F)F
InChIInChI=1S/C8H7ClF3NO/c1-14-6-3-4(13)2-5(9)7(6)8(10,11)12/h2-3H,13H2,1H3
InChIKeyCVXHBFBWVVZHPP-UHFFFAOYSA-N
MW225.60 g/mol
LogP2.95
Rot. Bonds1

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

3-chloro-5-methoxy-4-(trifluoromethyl)aniline (PubChem CID 130909517) has the molecular formula C8H7ClF3NO and a molecular weight of 225.60 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-(trifluoromethyl)aniline
PubChem CID130909517
Molecular FormulaC8H7ClF3NO
Molecular Weight225.60 g/mol
Exact Mass225.02
IUPAC Name3-chloro-5-methoxy-4-(trifluoromethyl)aniline
SMILESCOc1cc(N)cc(Cl)c1C(F)(F)F
InChIInChI=1S/C8H7ClF3NO/c1-14-6-3-4(13)2-5(9)7(6)8(10,11)12/h2-3H,13H2,1H3
InChIKeyCVXHBFBWVVZHPP-UHFFFAOYSA-N
XLogP2.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.60
LogP ≤ 52.95
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-methoxy-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-5-methoxy-4-(trifluoromethyl)aniline (CID 130909517) is 3-chloro-5-methoxy-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-5-methoxy-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-5-methoxy-4-(trifluoromethyl)aniline is COc1cc(N)cc(Cl)c1C(F)(F)F.
What is the InChIKey of 3-chloro-5-methoxy-4-(trifluoromethyl)aniline?
The InChIKey is CVXHBFBWVVZHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO/c1-14-6-3-4(13)2-5(9)7(6)8(10,11)12/h2-3H,13H2,1H3.
What are the key properties of 3-chloro-5-methoxy-4-(trifluoromethyl)aniline?
3-chloro-5-methoxy-4-(trifluoromethyl)aniline has a molecular weight of 225.60 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-(trifluoromethyl)aniline is sourced from PubChem (CID 130909517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).