N-tert-butyl-4-chloro-3-(trifluoromethyl)aniline

C11H13ClF3N — CID 58745559

IUPACN-tert-butyl-4-chloro-3-(trifluoromethyl)aniline
SMILESCC(C)(C)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H13ClF3N/c1-10(2,3)16-7-4-5-9(12)8(6-7)11(13,14)15/h4-6,16H,1-3H3
InChIKeyLVRUAJCVGHHHJO-UHFFFAOYSA-N
MW251.68 g/mol
LogP4.57
Rot. Bonds1

About N-tert-butyl-4-chloro-3-(trifluoromethyl)aniline

N-tert-butyl-4-chloro-3-(trifluoromethyl)aniline (PubChem CID 58745559) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is N-tert-butyl-4-chloro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-tert-butyl-4-chloro-3-(trifluoromethyl)aniline
PubChem CID58745559
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC NameN-tert-butyl-4-chloro-3-(trifluoromethyl)aniline
SMILESCC(C)(C)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H13ClF3N/c1-10(2,3)16-7-4-5-9(12)8(6-7)11(13,14)15/h4-6,16H,1-3H3
InChIKeyLVRUAJCVGHHHJO-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-chloro-3-(trifluoromethyl)aniline?
The IUPAC name of N-tert-butyl-4-chloro-3-(trifluoromethyl)aniline (CID 58745559) is N-tert-butyl-4-chloro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-tert-butyl-4-chloro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-tert-butyl-4-chloro-3-(trifluoromethyl)aniline is CC(C)(C)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-tert-butyl-4-chloro-3-(trifluoromethyl)aniline?
The InChIKey is LVRUAJCVGHHHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N/c1-10(2,3)16-7-4-5-9(12)8(6-7)11(13,14)15/h4-6,16H,1-3H3.
What are the key properties of N-tert-butyl-4-chloro-3-(trifluoromethyl)aniline?
N-tert-butyl-4-chloro-3-(trifluoromethyl)aniline has a molecular weight of 251.68 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-chloro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 58745559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).