2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine

C17H27BrFN — CID 63507943

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine
SMILESCCC(CC)(CNC(C)(C)C)Cc1cc(Br)ccc1F
InChIInChI=1S/C17H27BrFN/c1-6-17(7-2,12-20-16(3,4)5)11-13-10-14(18)8-9-15(13)19/h8-10,20H,6-7,11-12H2,1-5H3
InChIKeySGDCKCNYXQNCHB-UHFFFAOYSA-N
MW344.31 g/mol
LogP5.33
Rot. Bonds6

About 2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine

2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine (PubChem CID 63507943) has the molecular formula C17H27BrFN and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine
PubChem CID63507943
Molecular FormulaC17H27BrFN
Molecular Weight344.31 g/mol
Exact Mass343.13
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine
SMILESCCC(CC)(CNC(C)(C)C)Cc1cc(Br)ccc1F
InChIInChI=1S/C17H27BrFN/c1-6-17(7-2,12-20-16(3,4)5)11-13-10-14(18)8-9-15(13)19/h8-10,20H,6-7,11-12H2,1-5H3
InChIKeySGDCKCNYXQNCHB-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.31
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 62726256
2-[(5-bromo-2-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62725310
4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene
CID 79453032
1-(5-bromo-2-fluorophenyl)-2-methylpropan-2-amine
CID 62622009
1-(5-bromo-2-fluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 66036998
2-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylpentan-1-amine
CID 62723407
N-tert-butyl-2-ethyl-2-[(2-fluorophenyl)methyl]hexan-1-amine
CID 63508094
N-tert-butyl-2-[(3,5-difluorophenyl)methyl]-2-ethylbutan-1-amine
CID 105408247
1-(5-bromo-2-fluorophenyl)-2-methylpentan-2-amine
CID 65020142
N-[[1-[(5-bromo-2-fluorophenyl)methyl]cyclopentyl]methyl]-2-methylpropan-2-amine
CID 63509584
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
N-tert-butyl-2-ethyl-2-[(3-fluorophenyl)methyl]butan-1-amine
CID 63507260

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine (CID 63507943) is 2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine is CCC(CC)(CNC(C)(C)C)Cc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine?
The InChIKey is SGDCKCNYXQNCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrFN/c1-6-17(7-2,12-20-16(3,4)5)11-13-10-14(18)8-9-15(13)19/h8-10,20H,6-7,11-12H2,1-5H3.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine?
2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine has a molecular weight of 344.31 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine is sourced from PubChem (CID 63507943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).