4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine

C10H11BrClF2N — CID 126667253

IUPAC4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine
SMILESNC(F)(F)CCCc1ccc(Cl)cc1Br
InChIInChI=1S/C10H11BrClF2N/c11-9-6-8(12)4-3-7(9)2-1-5-10(13,14)15/h3-4,6H,1-2,5,15H2
InChIKeyONWSPDUMAUVCSN-UHFFFAOYSA-N
MW298.56 g/mol
LogP3.98
Rot. Bonds4

About 4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine

4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine (PubChem CID 126667253) has the molecular formula C10H11BrClF2N and a molecular weight of 298.56 g/mol. Its IUPAC name is 4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine.

Molecular Properties

Compound Name4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine
PubChem CID126667253
Molecular FormulaC10H11BrClF2N
Molecular Weight298.56 g/mol
Exact Mass296.97
IUPAC Name4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine
SMILESNC(F)(F)CCCc1ccc(Cl)cc1Br
InChIInChI=1S/C10H11BrClF2N/c11-9-6-8(12)4-3-7(9)2-1-5-10(13,14)15/h3-4,6H,1-2,5,15H2
InChIKeyONWSPDUMAUVCSN-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-4-chloro-1-(trifluoromethyl)benzene
CID 20269857
2-Bromo-4-chloro-1-(difluoromethyl)benzene
CID 66744942
2-(4-Bromo-2-chlorophenyl)-2,2-difluoroethan-1-amine hydrochloride
CID 134690956
2-(2-Bromo-4-chlorophenyl)ethan-1-amine hydrochloride
CID 132354128
(1R)-1-(2-bromo-4-chlorophenyl)ethan-1-amine hydrochloride
CID 139022361
(1S)-1-(2-bromo-4-chlorophenyl)ethan-1-amine hydrochloride
CID 139022363
2-Bromo-4-chloro-1-(5,5-difluoropenta-3,4-dienyl)benzene
CID 176437695
2-(2-Bromo-4-chlorophenyl)-2-fluoroacetonitrile
CID 57445060
2-(2-Bromo-4-chlorophenyl)-2-fluoroethan-1-amine
CID 57445061
2-(2-Bromo-4-chlorophenyl)ethanamine
CID 58244638
2-Bromo-4-chloro-5-fluorophenylacetonitrile
CID 68615967
2-(4-Bromo-2-chlorophenyl)-2,2-difluoroethan-1-amine
CID 83236350

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine?
The IUPAC name of 4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine (CID 126667253) is 4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine.
What is the SMILES notation for 4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine?
The canonical SMILES for 4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine is NC(F)(F)CCCc1ccc(Cl)cc1Br.
What is the InChIKey of 4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine?
The InChIKey is ONWSPDUMAUVCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClF2N/c11-9-6-8(12)4-3-7(9)2-1-5-10(13,14)15/h3-4,6H,1-2,5,15H2.
What are the key properties of 4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine?
4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine has a molecular weight of 298.56 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chlorophenyl)-1,1-difluorobutan-1-amine is sourced from PubChem (CID 126667253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).