4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline

C18H19BrF3N — CID 59821016

IUPAC4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1ccc(CNc2ccc(Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H19BrF3N/c1-17(2,3)13-6-4-12(5-7-13)11-23-14-8-9-16(19)15(10-14)18(20,21)22/h4-10,23H,11H2,1-3H3
InChIKeySDJNVCIEUKWEOP-UHFFFAOYSA-N
MW386.26 g/mol
LogP6.38
Rot. Bonds3

About 4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline

4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 59821016) has the molecular formula C18H19BrF3N and a molecular weight of 386.26 g/mol. Its IUPAC name is 4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline
PubChem CID59821016
Molecular FormulaC18H19BrF3N
Molecular Weight386.26 g/mol
Exact Mass385.07
IUPAC Name4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1ccc(CNc2ccc(Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H19BrF3N/c1-17(2,3)13-6-4-12(5-7-13)11-23-14-8-9-16(19)15(10-14)18(20,21)22/h4-10,23H,11H2,1-3H3
InChIKeySDJNVCIEUKWEOP-UHFFFAOYSA-N
XLogP6.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.26
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline (CID 59821016) is 4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline is CC(C)(C)c1ccc(CNc2ccc(Br)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is SDJNVCIEUKWEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N/c1-17(2,3)13-6-4-12(5-7-13)11-23-14-8-9-16(19)15(10-14)18(20,21)22/h4-10,23H,11H2,1-3H3.
What are the key properties of 4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline?
4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 386.26 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 59821016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).