(S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol

C13H18F2N2O — CID 155127158

IUPAC(S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol
SMILESCC1(C)CC[C@H]([C@@H](O)c2cc(F)c(N)c(F)c2)N1
InChIInChI=1S/C13H18F2N2O/c1-13(2)4-3-10(17-13)12(18)7-5-8(14)11(16)9(15)6-7/h5-6,10,12,17-18H,3-4,16H2,1-2H3/t10-,12+/m1/s1
InChIKeySMZNOAPTAPQJFA-PWSUYJOCSA-N
MW256.30 g/mol
LogP2.11
Rot. Bonds2

About (S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol

(S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol (PubChem CID 155127158) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is (S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name(S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol
PubChem CID155127158
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol
SMILESCC1(C)CC[C@H]([C@@H](O)c2cc(F)c(N)c(F)c2)N1
InChIInChI=1S/C13H18F2N2O/c1-13(2)4-3-10(17-13)12(18)7-5-8(14)11(16)9(15)6-7/h5-6,10,12,17-18H,3-4,16H2,1-2H3/t10-,12+/m1/s1
InChIKeySMZNOAPTAPQJFA-PWSUYJOCSA-N
XLogP2.11
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol?
The IUPAC name of (S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol (CID 155127158) is (S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol.
What is the SMILES notation for (S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol?
The canonical SMILES for (S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol is CC1(C)CC[C@H]([C@@H](O)c2cc(F)c(N)c(F)c2)N1.
What is the InChIKey of (S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol?
The InChIKey is SMZNOAPTAPQJFA-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-13(2)4-3-10(17-13)12(18)7-5-8(14)11(16)9(15)6-7/h5-6,10,12,17-18H,3-4,16H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol?
(S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol has a molecular weight of 256.30 g/mol, XLogP of 2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-amino-3,5-difluorophenyl)-[(2R)-5,5-dimethylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 155127158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).