4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine

C16H17F3N2 — CID 29066986

IUPAC4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC(C)c1ccc(Nc2ccc(N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H17F3N2/c1-10(2)11-3-5-12(6-4-11)21-13-7-8-15(20)14(9-13)16(17,18)19/h3-10,21H,20H2,1-2H3
InChIKeyUEKBLJUFDSVWTE-UHFFFAOYSA-N
MW294.32 g/mol
LogP5.15
Rot. Bonds3

About 4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine

4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 29066986) has the molecular formula C16H17F3N2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID29066986
Molecular FormulaC16H17F3N2
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC(C)c1ccc(Nc2ccc(N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H17F3N2/c1-10(2)11-3-5-12(6-4-11)21-13-7-8-15(20)14(9-13)16(17,18)19/h3-10,21H,20H2,1-2H3
InChIKeyUEKBLJUFDSVWTE-UHFFFAOYSA-N
XLogP5.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.32
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 29066986) is 4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine is CC(C)c1ccc(Nc2ccc(N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is UEKBLJUFDSVWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2/c1-10(2)11-3-5-12(6-4-11)21-13-7-8-15(20)14(9-13)16(17,18)19/h3-10,21H,20H2,1-2H3.
What are the key properties of 4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 294.32 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 29066986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).