(2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine

C19H22F3NO — CID 30982638

IUPAC(2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCOc1ccc(CC[C@H](C)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H22F3NO/c1-14(6-7-15-8-10-18(24-2)11-9-15)23-13-16-4-3-5-17(12-16)19(20,21)22/h3-5,8-12,14,23H,6-7,13H2,1-2H3/t14-/m0/s1
InChIKeyGLGUJWXQPAOYNK-AWEZNQCLSA-N
MW337.39 g/mol
LogP4.82
Rot. Bonds7

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

(2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine (PubChem CID 30982638) has the molecular formula C19H22F3NO and a molecular weight of 337.39 g/mol. Its IUPAC name is (2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
PubChem CID30982638
Molecular FormulaC19H22F3NO
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name(2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCOc1ccc(CC[C@H](C)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H22F3NO/c1-14(6-7-15-8-10-18(24-2)11-9-15)23-13-16-4-3-5-17(12-16)19(20,21)22/h3-5,8-12,14,23H,6-7,13H2,1-2H3/t14-/m0/s1
InChIKeyGLGUJWXQPAOYNK-AWEZNQCLSA-N
XLogP4.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
CID 784034
N-propyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 60996965
(2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 20642616
(2R)-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 7445911
1-(3-methoxyphenyl)-1-phosphanyl-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 176995369
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 115626116
4-(4-methoxyphenyl)-N-[(2-methylphenyl)methyl]butan-2-amine
CID 60913277
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60590060
(2R)-N-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)propan-2-amine
CID 7443154
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The IUPAC name of (2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine (CID 30982638) is (2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The canonical SMILES for (2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine is COc1ccc(CC[C@H](C)NCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The InChIKey is GLGUJWXQPAOYNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22F3NO/c1-14(6-7-15-8-10-18(24-2)11-9-15)23-13-16-4-3-5-17(12-16)19(20,21)22/h3-5,8-12,14,23H,6-7,13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
(2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine has a molecular weight of 337.39 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 30982638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).