4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine

C17H19F3N2 — CID 155344319

IUPAC4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N)cc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2/c1-16(2,3)14-8-7-12(21)10-15(14)22-13-6-4-5-11(9-13)17(18,19)20/h4-10,22H,21H2,1-3H3
InChIKeyPCNJJKNYIHLHRD-UHFFFAOYSA-N
MW308.35 g/mol
LogP5.33
Rot. Bonds2

About 4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine

4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine (PubChem CID 155344319) has the molecular formula C17H19F3N2 and a molecular weight of 308.35 g/mol. Its IUPAC name is 4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
PubChem CID155344319
Molecular FormulaC17H19F3N2
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N)cc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2/c1-16(2,3)14-8-7-12(21)10-15(14)22-13-6-4-5-11(9-13)17(18,19)20/h4-10,22H,21H2,1-3H3
InChIKeyPCNJJKNYIHLHRD-UHFFFAOYSA-N
XLogP5.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.35
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-[3-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 3729763
propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
CID 100647977
5-amino-N-propyl-2-[3-(trifluoromethyl)anilino]benzamide
CID 100648066
N-(3-fluorophenyl)-2,5-bis(trifluoromethyl)aniline
CID 155290773
5-amino-N-(2-methoxyethyl)-2-[3-(trifluoromethyl)anilino]benzamide
CID 100648128
3,4-ditert-butyl-N-(3-tert-butylphenyl)aniline
CID 177290254
2-ethyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 142875759
5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 80722727
6-methyl-2-N-[3-(trifluoromethyl)phenyl]pyridine-2,3-diamine
CID 79021968
1-N-methyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 117027255
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
3-amino-4-[3-(trifluoromethyl)anilino]benzamide
CID 43448394

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine (CID 155344319) is 4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine is CC(C)(C)c1ccc(N)cc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The InChIKey is PCNJJKNYIHLHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2/c1-16(2,3)14-8-7-12(21)10-15(14)22-13-6-4-5-11(9-13)17(18,19)20/h4-10,22H,21H2,1-3H3.
What are the key properties of 4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine has a molecular weight of 308.35 g/mol, XLogP of 5.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 155344319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).