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

C12H15ClF3N — CID 176800814

IUPAC3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(N)cc(Cl)c(C(F)(F)F)c1C(C)(C)C
InChIInChI=1S/C12H15ClF3N/c1-6-8(17)5-7(13)10(12(14,15)16)9(6)11(2,3)4/h5H,17H2,1-4H3
InChIKeyYOOKEIYEVVQTPJ-UHFFFAOYSA-N
MW265.71 g/mol
LogP4.55
Rot. Bonds

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

3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline (PubChem CID 176800814) has the molecular formula C12H15ClF3N and a molecular weight of 265.71 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline
PubChem CID176800814
Molecular FormulaC12H15ClF3N
Molecular Weight265.71 g/mol
Exact Mass265.08
IUPAC Name3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(N)cc(Cl)c(C(F)(F)F)c1C(C)(C)C
InChIInChI=1S/C12H15ClF3N/c1-6-8(17)5-7(13)10(12(14,15)16)9(6)11(2,3)4/h5H,17H2,1-4H3
InChIKeyYOOKEIYEVVQTPJ-UHFFFAOYSA-N
XLogP4.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 54.55
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-fluoro-4-(trifluoromethyl)aniline
CID 176776154
2,4,5-trimethyl-3-(trifluoromethyl)aniline
CID 175281505
5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine
CID 164977518
5-chloro-3-methyl-2-(trifluoromethyl)aniline
CID 130969006
5-chloro-2-methyl-3-(trifluoromethyl)aniline
CID 130983523
1,5-dichloro-3-methyl-2-(trifluoromethyl)benzene
CID 59146247
5-(3-chloro-4-methylphenyl)-2-methyl-3-(trifluoromethyl)aniline
CID 165458315
5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene
CID 116964832
2-chloro-4-methyl-3-(trifluoromethyl)aniline
CID 119003965
3-tert-butyl-2,4-dichloro-5-fluoroaniline
CID 176800668
3-bromo-5-chloro-2,4-dimethylaniline
CID 84797130
[3,5-dichloro-4-(trifluoromethyl)phenyl]hydrazine
CID 154931725

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline (CID 176800814) is 3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline is Cc1c(N)cc(Cl)c(C(F)(F)F)c1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline?
The InChIKey is YOOKEIYEVVQTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N/c1-6-8(17)5-7(13)10(12(14,15)16)9(6)11(2,3)4/h5H,17H2,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline?
3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline has a molecular weight of 265.71 g/mol, XLogP of 4.55, 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-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 176800814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).