N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine

C16H25BrFN — CID 82964931

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine
SMILESCC(NC(C)(C)CC(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C16H25BrFN/c1-11(13-9-12(17)7-8-14(13)18)19-16(5,6)10-15(2,3)4/h7-9,11,19H,10H2,1-6H3
InChIKeyDFFPHQAHOVPHEM-UHFFFAOYSA-N
MW330.29 g/mol
LogP5.45
Rot. Bonds4

About N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine

N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine (PubChem CID 82964931) has the molecular formula C16H25BrFN and a molecular weight of 330.29 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine
PubChem CID82964931
Molecular FormulaC16H25BrFN
Molecular Weight330.29 g/mol
Exact Mass329.12
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine
SMILESCC(NC(C)(C)CC(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C16H25BrFN/c1-11(13-9-12(17)7-8-14(13)18)19-16(5,6)10-15(2,3)4/h7-9,11,19H,10H2,1-6H3
InChIKeyDFFPHQAHOVPHEM-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.29
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
N-[1-(2,5-dichlorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine
CID 43731133
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
5-bromo-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoroaniline
CID 82963196
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766
1-[1-(5-bromo-2-fluorophenyl)ethylamino]propan-2-ol
CID 81307148
4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol
CID 104583909
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721526
3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963033
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 82964758
2-[1-(5-bromo-2-fluorophenyl)ethylamino]acetic acid
CID 82964590
(3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol
CID 103871607

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine (CID 82964931) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine is CC(NC(C)(C)CC(C)(C)C)c1cc(Br)ccc1F.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine?
The InChIKey is DFFPHQAHOVPHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFN/c1-11(13-9-12(17)7-8-14(13)18)19-16(5,6)10-15(2,3)4/h7-9,11,19H,10H2,1-6H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine has a molecular weight of 330.29 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 82964931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).