2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine

C17H27BrFN — CID 83149989

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine
SMILESCC(C)C(C)(CNC(C)(C)C)Cc1ccc(Br)cc1F
InChIInChI=1S/C17H27BrFN/c1-12(2)17(6,11-20-16(3,4)5)10-13-7-8-14(18)9-15(13)19/h7-9,12,20H,10-11H2,1-6H3
InChIKeyQKMRLVOCJDVITB-UHFFFAOYSA-N
MW344.31 g/mol
LogP5.18
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine

2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine (PubChem CID 83149989) has the molecular formula C17H27BrFN and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine
PubChem CID83149989
Molecular FormulaC17H27BrFN
Molecular Weight344.31 g/mol
Exact Mass343.13
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine
SMILESCC(C)C(C)(CNC(C)(C)C)Cc1ccc(Br)cc1F
InChIInChI=1S/C17H27BrFN/c1-12(2)17(6,11-20-16(3,4)5)10-13-7-8-14(18)9-15(13)19/h7-9,12,20H,10-11H2,1-6H3
InChIKeyQKMRLVOCJDVITB-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.31
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine
CID 83150984
3-(4-bromo-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 62726356
4-(4-bromo-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine
CID 81019454
4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene
CID 64718322
1-(4-bromo-2-fluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 66040311
2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)pentan-1-amine
CID 63508741
2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine
CID 102641463
2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine
CID 63507943
3-(4-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-amine
CID 112565168
3-[(4-bromo-2-fluorophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103911918
1-(4-bromo-2-fluorophenyl)-2-(4-bromophenyl)propan-2-amine
CID 55187150
4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene
CID 114862097

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine (CID 83149989) is 2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine is CC(C)C(C)(CNC(C)(C)C)Cc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine?
The InChIKey is QKMRLVOCJDVITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrFN/c1-12(2)17(6,11-20-16(3,4)5)10-13-7-8-14(18)9-15(13)19/h7-9,12,20H,10-11H2,1-6H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine?
2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine has a molecular weight of 344.31 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine is sourced from PubChem (CID 83149989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).