2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol

C30H35F4NO2S — CID 158858050

IUPAC2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
SMILESOCC(F)(F)CCc1ccccc1.Oc1ccc(S[C@@H]2CCN(CC(F)(F)CCc3ccccc3)C2)cc1
InChIInChI=1S/C20H23F2NOS.C10H12F2O/c21-20(22,12-10-16-4-2-1-3-5-16)15-23-13-11-19(14-23)25-18-8-6-17(24)7-9-18;11-10(12,8-13)7-6-9-4-2-1-3-5-9/h1-9,19,24H,10-15H2;1-5,13H,6-8H2/t19-;/m1./s1
InChIKeyJAHQBHMCZXMBOT-FSRHSHDFSA-N
MW549.67 g/mol
LogP7.07
Rot. Bonds11

About 2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol

2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol (PubChem CID 158858050) has the molecular formula C30H35F4NO2S and a molecular weight of 549.67 g/mol. Its IUPAC name is 2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol.

Molecular Properties

Compound Name2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
PubChem CID158858050
Molecular FormulaC30H35F4NO2S
Molecular Weight549.67 g/mol
Exact Mass549.23
IUPAC Name2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
SMILESOCC(F)(F)CCc1ccccc1.Oc1ccc(S[C@@H]2CCN(CC(F)(F)CCc3ccccc3)C2)cc1
InChIInChI=1S/C20H23F2NOS.C10H12F2O/c21-20(22,12-10-16-4-2-1-3-5-16)15-23-13-11-19(14-23)25-18-8-6-17(24)7-9-18;11-10(12,8-13)7-6-9-4-2-1-3-5-9/h1-9,19,24H,10-15H2;1-5,13H,6-8H2/t19-;/m1./s1
InChIKeyJAHQBHMCZXMBOT-FSRHSHDFSA-N
XLogP7.07
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
CID 10291255
4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
CID 10269002
3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoropropan-1-ol
CID 163295936
4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol
CID 155329722
1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid
CID 70446673
1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524
4-[2-(4-phenylpiperidin-1-yl)ethyl]phenol
CID 14819324
3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid
CID 122029319
1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915177
2-[(1-benzylpyrrolidin-3-yl)amino]-2-methylpropan-1-ol
CID 45283387
4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol
CID 126687343
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110985898

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol?
The IUPAC name of 2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol (CID 158858050) is 2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol.
What is the SMILES notation for 2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol?
The canonical SMILES for 2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol is OCC(F)(F)CCc1ccccc1.Oc1ccc(S[C@@H]2CCN(CC(F)(F)CCc3ccccc3)C2)cc1.
What is the InChIKey of 2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol?
The InChIKey is JAHQBHMCZXMBOT-FSRHSHDFSA-N. The full InChI is InChI=1S/C20H23F2NOS.C10H12F2O/c21-20(22,12-10-16-4-2-1-3-5-16)15-23-13-11-19(14-23)25-18-8-6-17(24)7-9-18;11-10(12,8-13)7-6-9-4-2-1-3-5-9/h1-9,19,24H,10-15H2;1-5,13H,6-8H2/t19-;/m1./s1.
What are the key properties of 2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol?
2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol has a molecular weight of 549.67 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol is sourced from PubChem (CID 158858050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).