1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol

C11H14F2N2O3 — CID 114093427

IUPAC1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol
SMILESCc1c(CNCC(O)C(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-7-8(3-2-4-9(7)15(17)18)5-14-6-10(16)11(12)13/h2-4,10-11,14,16H,5-6H2,1H3
InChIKeyPWTBEUYCEVKUNI-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.62
Rot. Bonds6

About 1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol

1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol (PubChem CID 114093427) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol
PubChem CID114093427
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol
SMILESCc1c(CNCC(O)C(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-7-8(3-2-4-9(7)15(17)18)5-14-6-10(16)11(12)13/h2-4,10-11,14,16H,5-6H2,1H3
InChIKeyPWTBEUYCEVKUNI-UHFFFAOYSA-N
XLogP1.62
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol
CID 43509086
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
1-(3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 43509052
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol
CID 103114699
N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760132

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol?
The IUPAC name of 1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol (CID 114093427) is 1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol?
The canonical SMILES for 1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol is Cc1c(CNCC(O)C(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of 1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol?
The InChIKey is PWTBEUYCEVKUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-7-8(3-2-4-9(7)15(17)18)5-14-6-10(16)11(12)13/h2-4,10-11,14,16H,5-6H2,1H3.
What are the key properties of 1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol?
1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol has a molecular weight of 260.24 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[(2-methyl-3-nitrophenyl)methylamino]propan-2-ol is sourced from PubChem (CID 114093427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).