4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline

C17H11BrF3NO — CID 151770008

IUPAC4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc3ccccc3c2Br)cc1C(F)(F)F
InChIInChI=1S/C17H11BrF3NO/c18-16-12-4-2-1-3-10(12)5-8-15(16)23-11-6-7-14(22)13(9-11)17(19,20)21/h1-9H,22H2
InChIKeyRSJQCMKIIMHGNZ-UHFFFAOYSA-N
MW382.18 g/mol
LogP6.00
Rot. Bonds2

About 4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline

4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline (PubChem CID 151770008) has the molecular formula C17H11BrF3NO and a molecular weight of 382.18 g/mol. Its IUPAC name is 4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline
PubChem CID151770008
Molecular FormulaC17H11BrF3NO
Molecular Weight382.18 g/mol
Exact Mass381.00
IUPAC Name4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc3ccccc3c2Br)cc1C(F)(F)F
InChIInChI=1S/C17H11BrF3NO/c18-16-12-4-2-1-3-10(12)5-8-15(16)23-11-6-7-14(22)13(9-11)17(19,20)21/h1-9H,22H2
InChIKeyRSJQCMKIIMHGNZ-UHFFFAOYSA-N
XLogP6.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.18
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline (CID 151770008) is 4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc3ccccc3c2Br)cc1C(F)(F)F.
What is the InChIKey of 4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline?
The InChIKey is RSJQCMKIIMHGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3NO/c18-16-12-4-2-1-3-10(12)5-8-15(16)23-11-6-7-14(22)13(9-11)17(19,20)21/h1-9H,22H2.
What are the key properties of 4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline?
4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline has a molecular weight of 382.18 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromonaphthalen-2-yl)oxy-2-(trifluoromethyl)aniline is sourced from PubChem (CID 151770008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).