1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol

C14H14F2N2O4S — CID 111104806

IUPAC1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
SMILESO=[N+]([O-])c1cc(CNCC(O)COc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C14H14F2N2O4S/c15-12-2-1-11(4-13(12)16)22-7-10(19)6-17-5-9-3-14(18(20)21)23-8-9/h1-4,8,10,17,19H,5-7H2
InChIKeyPPVKBVNKTVOUGA-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.46
Rot. Bonds8

About 1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol

1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol (PubChem CID 111104806) has the molecular formula C14H14F2N2O4S and a molecular weight of 344.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
PubChem CID111104806
Molecular FormulaC14H14F2N2O4S
Molecular Weight344.34 g/mol
Exact Mass344.06
IUPAC Name1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
SMILESO=[N+]([O-])c1cc(CNCC(O)COc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C14H14F2N2O4S/c15-12-2-1-11(4-13(12)16)22-7-10(19)6-17-5-9-3-14(18(20)21)23-8-9/h1-4,8,10,17,19H,5-7H2
InChIKeyPPVKBVNKTVOUGA-UHFFFAOYSA-N
XLogP2.46
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-nitrophenyl)methylamino]propan-2-ol
CID 111104821
1-(3-fluoro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476072
1-(3,4-difluorophenoxy)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]propan-2-ol
CID 111104802
1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol
CID 110911125
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
1-(3,4-difluorophenoxy)-3-(1H-imidazol-2-ylmethylamino)propan-2-ol
CID 111110050
1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476090
1-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclopropane-1-carboxamide
CID 119775896
1-(3,4-difluorophenoxy)-3-[(1,3-dimethylpyrazol-4-yl)methylamino]propan-2-ol
CID 109481916
3-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]propanamide
CID 119319079
1-(cyclopentylamino)-3-(3,4-difluorophenoxy)propan-2-ol
CID 111104815
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol?
The IUPAC name of 1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol (CID 111104806) is 1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol?
The canonical SMILES for 1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol is O=[N+]([O-])c1cc(CNCC(O)COc2ccc(F)c(F)c2)cs1.
What is the InChIKey of 1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol?
The InChIKey is PPVKBVNKTVOUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O4S/c15-12-2-1-11(4-13(12)16)22-7-10(19)6-17-5-9-3-14(18(20)21)23-8-9/h1-4,8,10,17,19H,5-7H2.
What are the key properties of 1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol?
1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol has a molecular weight of 344.34 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenoxy)-3-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol is sourced from PubChem (CID 111104806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).