N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine

C12H15BrF3N — CID 115513834

IUPACN-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESC[C@@H](NCCCC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C12H15BrF3N/c1-9(10-4-2-5-11(13)8-10)17-7-3-6-12(14,15)16/h2,4-5,8-9,17H,3,6-7H2,1H3/t9-/m1/s1
InChIKeyRSAVYVUTTPWEBT-SECBINFHSA-N
MW310.16 g/mol
LogP4.44
Rot. Bonds5

About N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine

N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 115513834) has the molecular formula C12H15BrF3N and a molecular weight of 310.16 g/mol. Its IUPAC name is N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
PubChem CID115513834
Molecular FormulaC12H15BrF3N
Molecular Weight310.16 g/mol
Exact Mass309.03
IUPAC NameN-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESC[C@@H](NCCCC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C12H15BrF3N/c1-9(10-4-2-5-11(13)8-10)17-7-3-6-12(14,15)16/h2,4-5,8-9,17H,3,6-7H2,1H3/t9-/m1/s1
InChIKeyRSAVYVUTTPWEBT-SECBINFHSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 54.44
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

3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol
CID 113326927
N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891274
5,5,5-trifluoro-N-[1-(3-methylphenyl)ethyl]pentan-1-amine
CID 115496246
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methoxypropan-1-amine
CID 28673434
4-[1-(3-bromophenyl)ethylamino]butanenitrile
CID 61021299
5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 81376418
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
N-[1-(3-bromophenyl)ethyl]-3-phenylpropan-1-amine
CID 43094769
N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine
CID 104647522
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine (CID 115513834) is N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine is C[C@@H](NCCCC(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is RSAVYVUTTPWEBT-SECBINFHSA-N. The full InChI is InChI=1S/C12H15BrF3N/c1-9(10-4-2-5-11(13)8-10)17-7-3-6-12(14,15)16/h2,4-5,8-9,17H,3,6-7H2,1H3/t9-/m1/s1.
What are the key properties of N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine?
N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 310.16 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 115513834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).