4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine

C10H12BrF3N2 — CID 115515448

IUPAC4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NCCCC(F)(F)F
InChIInChI=1S/C10H12BrF3N2/c11-7-2-3-8(15)9(6-7)16-5-1-4-10(12,13)14/h2-3,6,16H,1,4-5,15H2
InChIKeyZOSAUXLVKDPERM-UHFFFAOYSA-N
MW297.12 g/mol
LogP3.79
Rot. Bonds4

About 4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine

4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine (PubChem CID 115515448) has the molecular formula C10H12BrF3N2 and a molecular weight of 297.12 g/mol. Its IUPAC name is 4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
PubChem CID115515448
Molecular FormulaC10H12BrF3N2
Molecular Weight297.12 g/mol
Exact Mass296.01
IUPAC Name4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NCCCC(F)(F)F
InChIInChI=1S/C10H12BrF3N2/c11-7-2-3-8(15)9(6-7)16-5-1-4-10(12,13)14/h2-3,6,16H,1,4-5,15H2
InChIKeyZOSAUXLVKDPERM-UHFFFAOYSA-N
XLogP3.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513613
4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515270
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
4-bromo-2-N-(3-methoxypropyl)benzene-1,2-diamine
CID 65343412
4-bromo-2-N-[3-(dimethylamino)propyl]benzene-1,2-diamine
CID 65343096
4-bromo-2-N-propylbenzene-1,2-diamine
CID 65343342
4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 65342774
4-amino-N,N-dimethyl-3-(4,4,4-trifluorobutylamino)benzamide
CID 115515375
3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477
N-[3-(2-amino-5-bromoanilino)propyl]methanesulfonamide
CID 114174825

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine (CID 115515448) is 4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine is Nc1ccc(Br)cc1NCCCC(F)(F)F.
What is the InChIKey of 4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine?
The InChIKey is ZOSAUXLVKDPERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2/c11-7-2-3-8(15)9(6-7)16-5-1-4-10(12,13)14/h2-3,6,16H,1,4-5,15H2.
What are the key properties of 4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine?
4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine has a molecular weight of 297.12 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine is sourced from PubChem (CID 115515448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).