4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline

C13H10BrF3N2O — CID 79717904

IUPAC4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline
SMILESCc1cc(Br)cnc1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H10BrF3N2O/c1-7-4-8(14)6-19-12(7)20-11-3-2-9(18)5-10(11)13(15,16)17/h2-6H,18H2,1H3
InChIKeyRCQGTMGSEBEZQG-UHFFFAOYSA-N
MW347.13 g/mol
LogP4.55
Rot. Bonds2

About 4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline

4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline (PubChem CID 79717904) has the molecular formula C13H10BrF3N2O and a molecular weight of 347.13 g/mol. Its IUPAC name is 4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline
PubChem CID79717904
Molecular FormulaC13H10BrF3N2O
Molecular Weight347.13 g/mol
Exact Mass345.99
IUPAC Name4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline
SMILESCc1cc(Br)cnc1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H10BrF3N2O/c1-7-4-8(14)6-19-12(7)20-11-3-2-9(18)5-10(11)13(15,16)17/h2-6H,18H2,1H3
InChIKeyRCQGTMGSEBEZQG-UHFFFAOYSA-N
XLogP4.55
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
CID 22906581
4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline
CID 66342844
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5-trimethylphenoxy]-3-(trifluoromethyl)aniline
CID 141306794
4-[(5-fluoro-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline
CID 61389468
5-bromo-2-(4-bromophenoxy)-3-methylpyridine
CID 79713445
4-[tert-butyl(dimethyl)silyl]oxy-3-(trifluoromethyl)aniline
CID 167742653
4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline
CID 65483620
5-[(5-bromo-3-methyl-2-pyridinyl)oxy]quinolin-8-amine
CID 116525570
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
CID 19805070
4-(methoxymethoxy)-3-(trifluoromethyl)aniline
CID 65365194
3-methyl-4-[2-(trifluoromethyl)phenoxy]aniline
CID 18616432
4-[2-[4-amino-2-(trifluoromethyl)phenoxy]-4-tert-butylphenoxy]-3-(trifluoromethyl)aniline
CID 102252770

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline (CID 79717904) is 4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline is Cc1cc(Br)cnc1Oc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline?
The InChIKey is RCQGTMGSEBEZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O/c1-7-4-8(14)6-19-12(7)20-11-3-2-9(18)5-10(11)13(15,16)17/h2-6H,18H2,1H3.
What are the key properties of 4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline?
4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline has a molecular weight of 347.13 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 79717904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).