2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol

C15H15FN2O4 — CID 95567499

IUPAC2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNC[C@H](O)c2cccc(F)c2)c1
InChIInChI=1S/C15H15FN2O4/c16-12-3-1-2-10(6-12)15(20)9-17-8-11-7-13(18(21)22)4-5-14(11)19/h1-7,15,17,19-20H,8-9H2/t15-/m0/s1
InChIKeyRMARTCCADCBSFN-HNNXBMFYSA-N
MW306.29 g/mol
LogP2.26
Rot. Bonds6

About 2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol

2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol (PubChem CID 95567499) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
PubChem CID95567499
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNC[C@H](O)c2cccc(F)c2)c1
InChIInChI=1S/C15H15FN2O4/c16-12-3-1-2-10(6-12)15(20)9-17-8-11-7-13(18(21)22)4-5-14(11)19/h1-7,15,17,19-20H,8-9H2/t15-/m0/s1
InChIKeyRMARTCCADCBSFN-HNNXBMFYSA-N
XLogP2.26
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
CID 111449316
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
CID 111448946
2-[(2-chloro-5-nitrophenyl)methylamino]-1-phenylethanol
CID 43499152
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
4-[[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenol
CID 114331841
2-[(3-hydroxypropylamino)methyl]-4-nitrophenol
CID 82679278
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43462339
1-(3-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 60904161

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol (CID 95567499) is 2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CNC[C@H](O)c2cccc(F)c2)c1.
What is the InChIKey of 2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol?
The InChIKey is RMARTCCADCBSFN-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15FN2O4/c16-12-3-1-2-10(6-12)15(20)9-17-8-11-7-13(18(21)22)4-5-14(11)19/h1-7,15,17,19-20H,8-9H2/t15-/m0/s1.
What are the key properties of 2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol?
2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol has a molecular weight of 306.29 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol is sourced from PubChem (CID 95567499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).