1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol

C10H13FN2O4 — CID 114416438

IUPAC1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
SMILESCc1cc(OCC(O)CN)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O4/c1-6-2-10(17-5-7(14)4-12)8(11)3-9(6)13(15)16/h2-3,7,14H,4-5,12H2,1H3
InChIKeyWQTNIYXYMINJGQ-UHFFFAOYSA-N
MW244.22 g/mol
LogP0.74
Rot. Bonds5

About 1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol

1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol (PubChem CID 114416438) has the molecular formula C10H13FN2O4 and a molecular weight of 244.22 g/mol. Its IUPAC name is 1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
PubChem CID114416438
Molecular FormulaC10H13FN2O4
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Name1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
SMILESCc1cc(OCC(O)CN)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O4/c1-6-2-10(17-5-7(14)4-12)8(11)3-9(6)13(15)16/h2-3,7,14H,4-5,12H2,1H3
InChIKeyWQTNIYXYMINJGQ-UHFFFAOYSA-N
XLogP0.74
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 50.74
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-cyclopentyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 103160727
3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
CID 103368453
2-(2-fluoro-5-methyl-4-nitrophenoxy)-1-phenylethanamine
CID 114416740
1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 114417820
1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
CID 59762030
ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
CID 63598668
N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine
CID 114417430
1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one
CID 114417284
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate
CID 114416265

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol (CID 114416438) is 1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol is Cc1cc(OCC(O)CN)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol?
The InChIKey is WQTNIYXYMINJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O4/c1-6-2-10(17-5-7(14)4-12)8(11)3-9(6)13(15)16/h2-3,7,14H,4-5,12H2,1H3.
What are the key properties of 1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol?
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol has a molecular weight of 244.22 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 114416438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).