3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline

C11H12ClF4N — CID 176776154

IUPAC3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline
SMILESCC(C)(C)c1c(F)c(N)cc(Cl)c1C(F)(F)F
InChIInChI=1S/C11H12ClF4N/c1-10(2,3)8-7(11(14,15)16)5(12)4-6(17)9(8)13/h4H,17H2,1-3H3
InChIKeyQDZAYXPMUAQTNH-UHFFFAOYSA-N
MW269.67 g/mol
LogP4.38
Rot. Bonds

About 3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline

3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline (PubChem CID 176776154) has the molecular formula C11H12ClF4N and a molecular weight of 269.67 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline
PubChem CID176776154
Molecular FormulaC11H12ClF4N
Molecular Weight269.67 g/mol
Exact Mass269.06
IUPAC Name3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline
SMILESCC(C)(C)c1c(F)c(N)cc(Cl)c1C(F)(F)F
InChIInChI=1S/C11H12ClF4N/c1-10(2,3)8-7(11(14,15)16)5(12)4-6(17)9(8)13/h4H,17H2,1-3H3
InChIKeyQDZAYXPMUAQTNH-UHFFFAOYSA-N
XLogP4.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.67
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline
CID 176800814
3-tert-butyl-5-chloro-2,6-difluoro-4-(trifluoromethyl)phenol
CID 176776523
3-chloro-2-fluoro-5-propan-2-yl-4-(trifluoromethyl)aniline
CID 170421614
3-tert-butyl-2,4-dichloro-5-fluoroaniline
CID 176800668
3-ethyl-2,5-difluoro-4-(trifluoromethyl)aniline
CID 167292102
5-ethyl-2,3-difluoro-4-(trifluoromethyl)aniline
CID 177009324
4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride
CID 68821424
5-chloro-3-methyl-2-(trifluoromethyl)aniline
CID 130969006
2-tert-butyl-3-chloroaniline
CID 68787063
[3,5-dichloro-4-(trifluoromethyl)phenyl]hydrazine
CID 154931725
1,5-dichloro-3-methyl-2-(trifluoromethyl)benzene
CID 59146247
1,3-dichloro-5-propan-2-yl-2-(trifluoromethyl)benzene
CID 155380246

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline?
The IUPAC name of 3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline (CID 176776154) is 3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline is CC(C)(C)c1c(F)c(N)cc(Cl)c1C(F)(F)F.
What is the InChIKey of 3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline?
The InChIKey is QDZAYXPMUAQTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF4N/c1-10(2,3)8-7(11(14,15)16)5(12)4-6(17)9(8)13/h4H,17H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline?
3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline has a molecular weight of 269.67 g/mol, XLogP of 4.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 176776154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).