3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine

C12H16F3NO — CID 81397407

IUPAC3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine
SMILESCOc1ccccc1[C@H](C)NCCC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-9(16-8-7-12(13,14)15)10-5-3-4-6-11(10)17-2/h3-6,9,16H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyXXSHNDRUIWQPNW-VIFPVBQESA-N
MW247.26 g/mol
LogP3.30
Rot. Bonds5

About 3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine

3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine (PubChem CID 81397407) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine
PubChem CID81397407
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine
SMILESCOc1ccccc1[C@H](C)NCCC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-9(16-8-7-12(13,14)15)10-5-3-4-6-11(10)17-2/h3-6,9,16H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyXXSHNDRUIWQPNW-VIFPVBQESA-N
XLogP3.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]butan-1-amine
CID 115513840
4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine
CID 113326391
2-[1-(3,3,3-trifluoropropylamino)ethyl]phenol
CID 63226241
N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81379336
N'-[1-(2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 60887758
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 81396737
3-[1-(2-methoxyphenyl)ethylamino]propanenitrile
CID 43183181
3,3,3-trifluoro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 63225887
(1R)-1-(2-methoxyphenyl)-N-(2-propoxyethyl)ethanamine
CID 106452312
4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
CID 81387219
N-ethyl-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 64567616
(1R)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(2-methoxyphenyl)ethanamine
CID 104562658

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine (CID 81397407) is 3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine is COc1ccccc1[C@H](C)NCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine?
The InChIKey is XXSHNDRUIWQPNW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16F3NO/c1-9(16-8-7-12(13,14)15)10-5-3-4-6-11(10)17-2/h3-6,9,16H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of 3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine?
3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 81397407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).