1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine

C16H18BrFN2 — CID 115124889

IUPAC1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine
SMILESCC(C)(CNc1ccc(F)cc1N)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrFN2/c1-16(2,11-3-5-12(17)6-4-11)10-20-15-8-7-13(18)9-14(15)19/h3-9,20H,10,19H2,1-2H3
InChIKeyMTQFBBBVAUNFBE-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.56
Rot. Bonds4

About 1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine

1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine (PubChem CID 115124889) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine
PubChem CID115124889
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC Name1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine
SMILESCC(C)(CNc1ccc(F)cc1N)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrFN2/c1-16(2,11-3-5-12(17)6-4-11)10-20-15-8-7-13(18)9-14(15)19/h3-9,20H,10,19H2,1-2H3
InChIKeyMTQFBBBVAUNFBE-UHFFFAOYSA-N
XLogP4.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.56
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-[2-(4-bromophenyl)-2-methylpropyl]benzene-1,2-diamine
CID 115124663
4-fluoro-1-N-(2-methyl-2-thiophen-2-ylpropyl)benzene-1,2-diamine
CID 80526019
2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine
CID 115125907
1-N-[2-(4-fluorophenyl)-2-methylpropyl]-2-propylbenzene-1,4-diamine
CID 142297378
1-N-[2-(2,4-difluorophenyl)-2-methylpropyl]-4-N-methylbenzene-1,2,4-triamine
CID 142297353
2-N-[2-(4-bromophenyl)-2-methylpropyl]-4-methylpyridine-2,5-diamine
CID 115147522
4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine
CID 62227743
4-bromo-N-[2-(4-fluorophenyl)-2-methylpropyl]benzenesulfonamide
CID 113090353
2-(2-amino-4-fluoroanilino)-2-methylpropan-1-ol
CID 43498840
4-fluoro-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 18334758
4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine
CID 28903102
4-methyl-1-N-[2-methyl-2-(3-methylphenyl)propyl]benzene-1,2-diamine
CID 115125181

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine (CID 115124889) is 1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine is CC(C)(CNc1ccc(F)cc1N)c1ccc(Br)cc1.
What is the InChIKey of 1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine?
The InChIKey is MTQFBBBVAUNFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-16(2,11-3-5-12(17)6-4-11)10-20-15-8-7-13(18)9-14(15)19/h3-9,20H,10,19H2,1-2H3.
What are the key properties of 1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine?
1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine has a molecular weight of 337.24 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-bromophenyl)-2-methylpropyl]-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 115124889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).