1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol

C12H17FN2O3 — CID 113492188

IUPAC1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CNCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H17FN2O3/c1-8(2)12(16)7-14-6-9-3-4-11(15(17)18)10(13)5-9/h3-5,8,12,14,16H,6-7H2,1-2H3
InChIKeySFNNRHIWQDYINE-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.84
Rot. Bonds6

About 1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol

1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol (PubChem CID 113492188) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
PubChem CID113492188
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CNCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H17FN2O3/c1-8(2)12(16)7-14-6-9-3-4-11(15(17)18)10(13)5-9/h3-5,8,12,14,16H,6-7H2,1-2H3
InChIKeySFNNRHIWQDYINE-UHFFFAOYSA-N
XLogP1.84
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.84
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-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-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

1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol
CID 107152443
1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol
CID 113495778
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 113484088
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246711
4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146787
1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol
CID 106293013
(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81399549
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
CID 111119053
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904591
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol
CID 81130281

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol?
The IUPAC name of 1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol (CID 113492188) is 1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol?
The canonical SMILES for 1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol is CC(C)C(O)CNCc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol?
The InChIKey is SFNNRHIWQDYINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-8(2)12(16)7-14-6-9-3-4-11(15(17)18)10(13)5-9/h3-5,8,12,14,16H,6-7H2,1-2H3.
What are the key properties of 1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol?
1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol has a molecular weight of 256.28 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol is sourced from PubChem (CID 113492188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).