N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine

C12H14BrClF3N — CID 82774647

IUPACN-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(NCCCC(F)(F)F)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClF3N/c1-8(18-6-2-5-12(15,16)17)10-4-3-9(13)7-11(10)14/h3-4,7-8,18H,2,5-6H2,1H3
InChIKeyPUPPFMUDZJZLKS-UHFFFAOYSA-N
MW344.60 g/mol
LogP5.10
Rot. Bonds5

About N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine

N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 82774647) has the molecular formula C12H14BrClF3N and a molecular weight of 344.60 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
PubChem CID82774647
Molecular FormulaC12H14BrClF3N
Molecular Weight344.60 g/mol
Exact Mass343.00
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(NCCCC(F)(F)F)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClF3N/c1-8(18-6-2-5-12(15,16)17)10-4-3-9(13)7-11(10)14/h3-4,7-8,18H,2,5-6H2,1H3
InChIKeyPUPPFMUDZJZLKS-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-bromo-2-chlorophenyl)ethyl]-7-methyloctan-1-amine
CID 82773597
1-(4-bromo-2-chlorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105023825
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 82963086
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
CID 82773319
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-morpholin-4-ylpropan-1-amine
CID 82773805
N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834
4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol
CID 115516399
1-(4-bromo-2-chlorophenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82773613
N-[2-[1-(4-bromo-2-chlorophenyl)ethylamino]ethyl]methanesulfonamide
CID 82773914
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 103787665
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460430
N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 103904216

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine (CID 82774647) is N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine is CC(NCCCC(F)(F)F)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is PUPPFMUDZJZLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClF3N/c1-8(18-6-2-5-12(15,16)17)10-4-3-9(13)7-11(10)14/h3-4,7-8,18H,2,5-6H2,1H3.
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine?
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 344.60 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 82774647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).