1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine

C16H18ClFN2 — CID 66077387

IUPAC1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
SMILESCC(C)(C)c1ccc(Nc2cc(F)c(Cl)cc2N)cc1
InChIInChI=1S/C16H18ClFN2/c1-16(2,3)10-4-6-11(7-5-10)20-15-9-13(18)12(17)8-14(15)19/h4-9,20H,19H2,1-3H3
InChIKeyGWBSXFVWNBXKGS-UHFFFAOYSA-N
MW292.79 g/mol
LogP5.10
Rot. Bonds2

About 1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine

1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine (PubChem CID 66077387) has the molecular formula C16H18ClFN2 and a molecular weight of 292.79 g/mol. Its IUPAC name is 1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
PubChem CID66077387
Molecular FormulaC16H18ClFN2
Molecular Weight292.79 g/mol
Exact Mass292.11
IUPAC Name1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
SMILESCC(C)(C)c1ccc(Nc2cc(F)c(Cl)cc2N)cc1
InChIInChI=1S/C16H18ClFN2/c1-16(2,3)10-4-6-11(7-5-10)20-15-9-13(18)12(17)8-14(15)19/h4-9,20H,19H2,1-3H3
InChIKeyGWBSXFVWNBXKGS-UHFFFAOYSA-N
XLogP5.10
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.79
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 66078362
4-chloro-1-N-(4-chloro-3-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 66077226
1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66078253
4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
CID 114837240
1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506512
4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile
CID 107787128
4-chloro-1-N-(3-chloro-5-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 107363679
4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine
CID 115376157
1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077776
2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]propan-2-ol
CID 141052618
2-N-(3-chloro-4-fluorophenyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66102226
1-N-(2-bromo-5-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 107634444

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine (CID 66077387) is 1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine is CC(C)(C)c1ccc(Nc2cc(F)c(Cl)cc2N)cc1.
What is the InChIKey of 1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine?
The InChIKey is GWBSXFVWNBXKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2/c1-16(2,3)10-4-6-11(7-5-10)20-15-9-13(18)12(17)8-14(15)19/h4-9,20H,19H2,1-3H3.
What are the key properties of 1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine?
1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine has a molecular weight of 292.79 g/mol, XLogP of 5.10, 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)-4-chloro-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66077387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).