4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline

C24H22F5NO2S — CID 10624675

IUPAC4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline
SMILESCOc1ccc(N[C@H]([C@H](c2ccccc2)[S@@](=O)c2ccc(C)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C24H22F5NO2S/c1-16-8-14-20(15-9-16)33(31)21(17-6-4-3-5-7-17)22(23(25,26)24(27,28)29)30-18-10-12-19(32-2)13-11-18/h3-15,21-22,30H,1-2H3/t21-,22+,33-/m0/s1
InChIKeyYMAMSMFTQGWZFB-NRQVDECXSA-N
MW483.50 g/mol
LogP6.53
Rot. Bonds8

About 4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline

4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline (PubChem CID 10624675) has the molecular formula C24H22F5NO2S and a molecular weight of 483.50 g/mol. Its IUPAC name is 4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline
PubChem CID10624675
Molecular FormulaC24H22F5NO2S
Molecular Weight483.50 g/mol
Exact Mass483.13
IUPAC Name4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline
SMILESCOc1ccc(N[C@H]([C@H](c2ccccc2)[S@@](=O)c2ccc(C)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C24H22F5NO2S/c1-16-8-14-20(15-9-16)33(31)21(17-6-4-3-5-7-17)22(23(25,26)24(27,28)29)30-18-10-12-19(32-2)13-11-18/h3-15,21-22,30H,1-2H3/t21-,22+,33-/m0/s1
InChIKeyYMAMSMFTQGWZFB-NRQVDECXSA-N
XLogP6.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.50
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline?
The IUPAC name of 4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline (CID 10624675) is 4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline.
What is the SMILES notation for 4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline?
The canonical SMILES for 4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline is COc1ccc(N[C@H]([C@H](c2ccccc2)[S@@](=O)c2ccc(C)cc2)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline?
The InChIKey is YMAMSMFTQGWZFB-NRQVDECXSA-N. The full InChI is InChI=1S/C24H22F5NO2S/c1-16-8-14-20(15-9-16)33(31)21(17-6-4-3-5-7-17)22(23(25,26)24(27,28)29)30-18-10-12-19(32-2)13-11-18/h3-15,21-22,30H,1-2H3/t21-,22+,33-/m0/s1.
What are the key properties of 4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline?
4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline has a molecular weight of 483.50 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1S,2S)-3,3,4,4,4-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]-1-phenylbutan-2-yl]aniline is sourced from PubChem (CID 10624675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).