1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine

C12H16BrClFN — CID 105398791

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine
SMILESCNC(c1cc(Cl)c(Br)cc1F)C(C)(C)C
InChIInChI=1S/C12H16BrClFN/c1-12(2,3)11(16-4)7-5-9(14)8(13)6-10(7)15/h5-6,11,16H,1-4H3
InChIKeyXKYNDLMBMCVDKR-UHFFFAOYSA-N
MW308.62 g/mol
LogP4.55
Rot. Bonds2

About 1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine

1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine (PubChem CID 105398791) has the molecular formula C12H16BrClFN and a molecular weight of 308.62 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine
PubChem CID105398791
Molecular FormulaC12H16BrClFN
Molecular Weight308.62 g/mol
Exact Mass307.01
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine
SMILESCNC(c1cc(Cl)c(Br)cc1F)C(C)(C)C
InChIInChI=1S/C12H16BrClFN/c1-12(2,3)11(16-4)7-5-9(14)8(13)6-10(7)15/h5-6,11,16H,1-4H3
InChIKeyXKYNDLMBMCVDKR-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine 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

1-(4-bromo-5-chloro-2-fluorophenyl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 105398833
1-(2-fluoro-4,5-dimethoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 62867797
1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
CID 105399126
1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207983
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 105398881
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107961395
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,4-dimethylphenyl)-N-methylmethanamine
CID 105398729
1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399675
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 105399130
1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene
CID 105399802
1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene
CID 105399963
1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene
CID 105399637

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine (CID 105398791) is 1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine is CNC(c1cc(Cl)c(Br)cc1F)C(C)(C)C.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine?
The InChIKey is XKYNDLMBMCVDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFN/c1-12(2,3)11(16-4)7-5-9(14)8(13)6-10(7)15/h5-6,11,16H,1-4H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine?
1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine has a molecular weight of 308.62 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine is sourced from PubChem (CID 105398791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).