2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine

C16H18BrFN2 — CID 115125907

IUPAC2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine
SMILESCC(C)(CNc1c(N)cccc1F)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrFN2/c1-16(2,11-6-8-12(17)9-7-11)10-20-15-13(18)4-3-5-14(15)19/h3-9,20H,10,19H2,1-2H3
InChIKeyXUZWRVIQKAQNRO-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.56
Rot. Bonds4

About 2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine

2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine (PubChem CID 115125907) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is 2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine
PubChem CID115125907
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC Name2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine
SMILESCC(C)(CNc1c(N)cccc1F)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrFN2/c1-16(2,11-6-8-12(17)9-7-11)10-20-15-13(18)4-3-5-14(15)19/h3-9,20H,10,19H2,1-2H3
InChIKeyXUZWRVIQKAQNRO-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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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine (CID 115125907) is 2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine is CC(C)(CNc1c(N)cccc1F)c1ccc(Br)cc1.
What is the InChIKey of 2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine?
The InChIKey is XUZWRVIQKAQNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-16(2,11-6-8-12(17)9-7-11)10-20-15-13(18)4-3-5-14(15)19/h3-9,20H,10,19H2,1-2H3.
What are the key properties of 2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine?
2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-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 2-N-[2-(4-bromophenyl)-2-methylpropyl]-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 115125907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).