4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol

C22H21F2N3O2 — CID 169211711

IUPAC4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol
SMILESNc1cc(F)c(O)c(F)c1Nc1ccc(N2CC[C@@H](Oc3ccccc3)C2)cc1
InChIInChI=1S/C22H21F2N3O2/c23-18-12-19(25)21(20(24)22(18)28)26-14-6-8-15(9-7-14)27-11-10-17(13-27)29-16-4-2-1-3-5-16/h1-9,12,17,26,28H,10-11,13,25H2/t17-/m1/s1
InChIKeyYYPJDMVVSHRZRQ-QGZVFWFLSA-N
MW397.43 g/mol
LogP4.65
Rot. Bonds5

About 4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol

4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol (PubChem CID 169211711) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol.

Molecular Properties

Compound Name4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol
PubChem CID169211711
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol
SMILESNc1cc(F)c(O)c(F)c1Nc1ccc(N2CC[C@@H](Oc3ccccc3)C2)cc1
InChIInChI=1S/C22H21F2N3O2/c23-18-12-19(25)21(20(24)22(18)28)26-14-6-8-15(9-7-14)27-11-10-17(13-27)29-16-4-2-1-3-5-16/h1-9,12,17,26,28H,10-11,13,25H2/t17-/m1/s1
InChIKeyYYPJDMVVSHRZRQ-QGZVFWFLSA-N
XLogP4.65
TPSA70.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol?
The IUPAC name of 4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol (CID 169211711) is 4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol.
What is the SMILES notation for 4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol?
The canonical SMILES for 4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol is Nc1cc(F)c(O)c(F)c1Nc1ccc(N2CC[C@@H](Oc3ccccc3)C2)cc1.
What is the InChIKey of 4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol?
The InChIKey is YYPJDMVVSHRZRQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-18-12-19(25)21(20(24)22(18)28)26-14-6-8-15(9-7-14)27-11-10-17(13-27)29-16-4-2-1-3-5-16/h1-9,12,17,26,28H,10-11,13,25H2/t17-/m1/s1.
What are the key properties of 4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol?
4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol has a molecular weight of 397.43 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-difluoro-3-[4-[(3R)-3-phenoxypyrrolidin-1-yl]anilino]phenol is sourced from PubChem (CID 169211711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).