4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline

C17H11ClF3NO — CID 13245997

IUPAC4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(Cl)c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3NO/c18-14-6-8-15(12-4-2-1-3-11(12)14)23-16-7-5-10(22)9-13(16)17(19,20)21/h1-9H,22H2
InChIKeySEKPZDNQHIPSRK-UHFFFAOYSA-N
MW337.73 g/mol
LogP5.89
Rot. Bonds2

About 4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline

4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline (PubChem CID 13245997) has the molecular formula C17H11ClF3NO and a molecular weight of 337.73 g/mol. Its IUPAC name is 4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline
PubChem CID13245997
Molecular FormulaC17H11ClF3NO
Molecular Weight337.73 g/mol
Exact Mass337.05
IUPAC Name4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(Cl)c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3NO/c18-14-6-8-15(12-4-2-1-3-11(12)14)23-16-7-5-10(22)9-13(16)17(19,20)21/h1-9H,22H2
InChIKeySEKPZDNQHIPSRK-UHFFFAOYSA-N
XLogP5.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.73
LogP ≤ 55.89
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 4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline (CID 13245997) is 4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline?
The InChIKey is SEKPZDNQHIPSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO/c18-14-6-8-15(12-4-2-1-3-11(12)14)23-16-7-5-10(22)9-13(16)17(19,20)21/h1-9H,22H2.
What are the key properties of 4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline?
4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline has a molecular weight of 337.73 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloronaphthalen-1-yl)oxy-3-(trifluoromethyl)aniline is sourced from PubChem (CID 13245997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).