1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine

C16H18F2N2 — CID 115506512

IUPAC1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine
SMILESCC(C)(C)c1ccc(Nc2cc(F)cc(F)c2N)cc1
InChIInChI=1S/C16H18F2N2/c1-16(2,3)10-4-6-12(7-5-10)20-14-9-11(17)8-13(18)15(14)19/h4-9,20H,19H2,1-3H3
InChIKeyWQIUNMUMAXMLOH-UHFFFAOYSA-N
MW276.33 g/mol
LogP4.59
Rot. Bonds2

About 1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine

1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine (PubChem CID 115506512) has the molecular formula C16H18F2N2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine
PubChem CID115506512
Molecular FormulaC16H18F2N2
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine
SMILESCC(C)(C)c1ccc(Nc2cc(F)cc(F)c2N)cc1
InChIInChI=1S/C16H18F2N2/c1-16(2,3)10-4-6-12(7-5-10)20-14-9-11(17)8-13(18)15(14)19/h4-9,20H,19H2,1-3H3
InChIKeyWQIUNMUMAXMLOH-UHFFFAOYSA-N
XLogP4.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.59
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

1-N-(4-ethylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506549
3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 113325112
1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506548
1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077387
1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine
CID 115506498
3,5-difluoro-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 113325134
1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506596
3,5-difluoro-1-N-thiophen-3-ylbenzene-1,2-diamine
CID 115507118
3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine
CID 115506539
3,5-difluoro-1-N-(4-fluoro-2-iodophenyl)benzene-1,2-diamine
CID 113325343
1-N-(4-tert-butylphenyl)-2-iodobenzene-1,4-diamine
CID 66094558
4-N-(4-tert-butylphenyl)benzene-1,2,4-triamine
CID 106750291

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine (CID 115506512) is 1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine is CC(C)(C)c1ccc(Nc2cc(F)cc(F)c2N)cc1.
What is the InChIKey of 1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine?
The InChIKey is WQIUNMUMAXMLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2/c1-16(2,3)10-4-6-12(7-5-10)20-14-9-11(17)8-13(18)15(14)19/h4-9,20H,19H2,1-3H3.
What are the key properties of 1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine?
1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine has a molecular weight of 276.33 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine is sourced from PubChem (CID 115506512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).