3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol

C21H26F2N2O — CID 44523571

IUPAC3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol
SMILESN[C@@H](CCN1CCC(c2cccc(O)c2)CC1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H26F2N2O/c22-20-5-4-15(13-21(20)23)12-18(24)8-11-25-9-6-16(7-10-25)17-2-1-3-19(26)14-17/h1-5,13-14,16,18,26H,6-12,24H2/t18-/m0/s1
InChIKeyRSNITYIFSZEHQA-SFHVURJKSA-N
MW360.45 g/mol
LogP3.81
Rot. Bonds6

About 3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol

3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol (PubChem CID 44523571) has the molecular formula C21H26F2N2O and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol
PubChem CID44523571
Molecular FormulaC21H26F2N2O
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol
SMILESN[C@@H](CCN1CCC(c2cccc(O)c2)CC1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H26F2N2O/c22-20-5-4-15(13-21(20)23)12-18(24)8-11-25-9-6-16(7-10-25)17-2-1-3-19(26)14-17/h1-5,13-14,16,18,26H,6-12,24H2/t18-/m0/s1
InChIKeyRSNITYIFSZEHQA-SFHVURJKSA-N
XLogP3.81
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2-amino-3-methylbutyl)piperidin-4-yl]phenol
CID 118239135
2-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanamine
CID 82292770
(2R)-2-amino-3-[4-(3-hydroxyphenyl)piperidin-1-yl]propanoic acid
CID 177277698
3-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propyl]phenol
CID 15048617
(2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 24994617
3-[4-(3-hydroxyphenyl)piperidin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 95124446
3-[8-(2-amino-3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]phenol
CID 67026993
3-(1-propan-2-ylazepan-4-yl)phenol
CID 143519435
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 55216872
1-(3,4-difluorophenyl)-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103030412
4-[2-(4-phenylpiperidin-1-yl)ethyl]phenol
CID 14819324
3-[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrrolidin-3-yl]phenol
CID 155258167

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol?
The IUPAC name of 3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol (CID 44523571) is 3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol is N[C@@H](CCN1CCC(c2cccc(O)c2)CC1)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol?
The InChIKey is RSNITYIFSZEHQA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26F2N2O/c22-20-5-4-15(13-21(20)23)12-18(24)8-11-25-9-6-16(7-10-25)17-2-1-3-19(26)14-17/h1-5,13-14,16,18,26H,6-12,24H2/t18-/m0/s1.
What are the key properties of 3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol?
3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol has a molecular weight of 360.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol is sourced from PubChem (CID 44523571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).