4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol

C11H14F2N2O3 — CID 113325540

IUPAC4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
SMILESCC(CCO)CNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-7(2-3-16)6-14-10-5-8(12)4-9(13)11(10)15(17)18/h4-5,7,14,16H,2-3,6H2,1H3
InChIKeyYPEDSVJIHKSNEQ-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.30
Rot. Bonds6

About 4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol

4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol (PubChem CID 113325540) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
PubChem CID113325540
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
SMILESCC(CCO)CNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-7(2-3-16)6-14-10-5-8(12)4-9(13)11(10)15(17)18/h4-5,7,14,16H,2-3,6H2,1H3
InChIKeyYPEDSVJIHKSNEQ-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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'}

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Related Compounds

3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 83144735
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol
CID 104594423
(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 115508014
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462
2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740
2-(3,5-difluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 115507715
5-(3,5-difluoro-2-nitroanilino)pentanamide
CID 106239018

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol?
The IUPAC name of 4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol (CID 113325540) is 4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol.
What is the SMILES notation for 4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol?
The canonical SMILES for 4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol is CC(CCO)CNc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol?
The InChIKey is YPEDSVJIHKSNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-7(2-3-16)6-14-10-5-8(12)4-9(13)11(10)15(17)18/h4-5,7,14,16H,2-3,6H2,1H3.
What are the key properties of 4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol?
4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol has a molecular weight of 260.24 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 113325540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).