N-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline

C20H24F3NO — CID 66969587

IUPACN-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline
SMILESCC(C)[C@H](COCCc1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3NO/c1-15(2)19(14-25-13-12-16-6-4-3-5-7-16)24-18-10-8-17(9-11-18)20(21,22)23/h3-11,15,19,24H,12-14H2,1-2H3/t19-/m0/s1
InChIKeyYFNGAERMQPMBQC-IBGZPJMESA-N
MW351.41 g/mol
LogP5.40
Rot. Bonds8

About N-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline

N-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline (PubChem CID 66969587) has the molecular formula C20H24F3NO and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline
PubChem CID66969587
Molecular FormulaC20H24F3NO
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC NameN-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline
SMILESCC(C)[C@H](COCCc1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3NO/c1-15(2)19(14-25-13-12-16-6-4-3-5-7-16)24-18-10-8-17(9-11-18)20(21,22)23/h3-11,15,19,24H,12-14H2,1-2H3/t19-/m0/s1
InChIKeyYFNGAERMQPMBQC-IBGZPJMESA-N
XLogP5.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.40
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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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline (CID 66969587) is N-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline is CC(C)[C@H](COCCc1ccccc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline?
The InChIKey is YFNGAERMQPMBQC-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24F3NO/c1-15(2)19(14-25-13-12-16-6-4-3-5-7-16)24-18-10-8-17(9-11-18)20(21,22)23/h3-11,15,19,24H,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline?
N-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline has a molecular weight of 351.41 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methyl-1-(2-phenylethoxy)butan-2-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 66969587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).