(2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine

C20H24F3NO — CID 20642616

IUPAC(2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCOc1cccc([C@@H](C)N[C@@H](C)CCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H24F3NO/c1-14(24-15(2)17-7-5-9-19(13-17)25-3)10-11-16-6-4-8-18(12-16)20(21,22)23/h4-9,12-15,24H,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyWUJGBMFLRSAJBI-LSDHHAIUSA-N
MW351.41 g/mol
LogP5.39
Rot. Bonds7

About (2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine

(2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 20642616) has the molecular formula C20H24F3NO and a molecular weight of 351.41 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID20642616
Molecular FormulaC20H24F3NO
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name(2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCOc1cccc([C@@H](C)N[C@@H](C)CCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H24F3NO/c1-14(24-15(2)17-7-5-9-19(13-17)25-3)10-11-16-6-4-8-18(12-16)20(21,22)23/h4-9,12-15,24H,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyWUJGBMFLRSAJBI-LSDHHAIUSA-N
XLogP5.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81354744
N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine
CID 81376515
(2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 30982638
N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-2-amine
CID 81376303
1-(3-methoxyphenyl)-1-phosphanyl-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 176995369
N-[1-(3-methoxyphenyl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 67407391
1-methoxy-N-[1-(3-methoxyphenyl)ethyl]propan-2-amine
CID 43191851
N-propyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 60996965
1-N,1-N-diethyl-4-N-[1-(3-methoxyphenyl)ethyl]pentane-1,4-diamine
CID 43193479
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81367480
4-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]butan-2-amine
CID 81350768
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81368068

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of (2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine (CID 20642616) is (2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for (2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine is COc1cccc([C@@H](C)N[C@@H](C)CCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is WUJGBMFLRSAJBI-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H24F3NO/c1-14(24-15(2)17-7-5-9-19(13-17)25-3)10-11-16-6-4-8-18(12-16)20(21,22)23/h4-9,12-15,24H,10-11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine?
(2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 351.41 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 20642616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).