4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline

C14H19BrF3NO — CID 43680358

IUPAC4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H19BrF3NO/c1-9(8-13(2,3)20-4)19-10-5-6-12(15)11(7-10)14(16,17)18/h5-7,9,19H,8H2,1-4H3
InChIKeyBNFSOLTXTREWMF-UHFFFAOYSA-N
MW354.21 g/mol
LogP5.08
Rot. Bonds5

About 4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline

4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline (PubChem CID 43680358) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is 4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline
PubChem CID43680358
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H19BrF3NO/c1-9(8-13(2,3)20-4)19-10-5-6-12(15)11(7-10)14(16,17)18/h5-7,9,19H,8H2,1-4H3
InChIKeyBNFSOLTXTREWMF-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.21
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline (CID 43680358) is 4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline is COC(C)(C)CC(C)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline?
The InChIKey is BNFSOLTXTREWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-9(8-13(2,3)20-4)19-10-5-6-12(15)11(7-10)14(16,17)18/h5-7,9,19H,8H2,1-4H3.
What are the key properties of 4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline?
4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline has a molecular weight of 354.21 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43680358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).