1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol

C16H16F2N2O4 — CID 111104821

IUPAC1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol
SMILESO=[N+]([O-])c1ccc(CNCC(O)COc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H16F2N2O4/c17-15-6-5-14(7-16(15)18)24-10-13(21)9-19-8-11-1-3-12(4-2-11)20(22)23/h1-7,13,19,21H,8-10H2
InChIKeyNJXBFUFHWWJSIO-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.40
Rot. Bonds8

About 1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol

1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol (PubChem CID 111104821) has the molecular formula C16H16F2N2O4 and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol
PubChem CID111104821
Molecular FormulaC16H16F2N2O4
Molecular Weight338.31 g/mol
Exact Mass338.11
IUPAC Name1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol
SMILESO=[N+]([O-])c1ccc(CNCC(O)COc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H16F2N2O4/c17-15-6-5-14(7-16(15)18)24-10-13(21)9-19-8-11-1-3-12(4-2-11)20(22)23/h1-7,13,19,21H,8-10H2
InChIKeyNJXBFUFHWWJSIO-UHFFFAOYSA-N
XLogP2.40
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
CID 111104806
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482
1-(3-fluoro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476072
1-(3,4-difluorophenoxy)-3-(1H-imidazol-2-ylmethylamino)propan-2-ol
CID 111110050
2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol
CID 109414949
1-(3,4-difluorophenoxy)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]propan-2-ol
CID 111104802
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 3030980
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 56814710
2-(3,4-difluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 43612540
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol?
The IUPAC name of 1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol (CID 111104821) is 1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol.
What is the SMILES notation for 1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol?
The canonical SMILES for 1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol is O=[N+]([O-])c1ccc(CNCC(O)COc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol?
The InChIKey is NJXBFUFHWWJSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O4/c17-15-6-5-14(7-16(15)18)24-10-13(21)9-19-8-11-1-3-12(4-2-11)20(22)23/h1-7,13,19,21H,8-10H2.
What are the key properties of 1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol?
1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol has a molecular weight of 338.31 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenoxy)-3-[(4-nitrophenyl)methylamino]propan-2-ol is sourced from PubChem (CID 111104821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).