4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine

C13H18F3NO — CID 113326391

IUPAC4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine
SMILESCOc1ccccc1[C@H](C)NCCCC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-10(17-9-5-8-13(14,15)16)11-6-3-4-7-12(11)18-2/h3-4,6-7,10,17H,5,8-9H2,1-2H3/t10-/m0/s1
InChIKeyFGPVNDWRCFIQQW-JTQLQIEISA-N
MW261.29 g/mol
LogP3.69
Rot. Bonds6

About 4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine

4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine (PubChem CID 113326391) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine
PubChem CID113326391
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine
SMILESCOc1ccccc1[C@H](C)NCCCC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-10(17-9-5-8-13(14,15)16)11-6-3-4-7-12(11)18-2/h3-4,6-7,10,17H,5,8-9H2,1-2H3/t10-/m0/s1
InChIKeyFGPVNDWRCFIQQW-JTQLQIEISA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]butan-1-amine
CID 115513840
3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine
CID 81397407
4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
CID 81387219
N'-[1-(2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 60887758
methyl 4-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butanoate
CID 81388086
1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine
CID 91409650
2-[1-(4,4,4-trifluorobutylamino)ethyl]naphthalen-1-ol
CID 115516053
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 81396737
3-[1-(2-methoxyphenyl)ethylamino]propanenitrile
CID 43183181
2-[1-(3,3,3-trifluoropropylamino)ethyl]phenol
CID 63226241
(1R)-1-(2-methoxyphenyl)-N-(2-propoxyethyl)ethanamine
CID 106452312
(1R)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(2-methoxyphenyl)ethanamine
CID 104562658

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine (CID 113326391) is 4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine is COc1ccccc1[C@H](C)NCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine?
The InChIKey is FGPVNDWRCFIQQW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18F3NO/c1-10(17-9-5-8-13(14,15)16)11-6-3-4-7-12(11)18-2/h3-4,6-7,10,17H,5,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine?
4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 113326391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).