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

C11H14F2N2O3 — CID 115508014

IUPAC(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-6(2)10(5-16)14-9-4-7(12)3-8(13)11(9)15(17)18/h3-4,6,10,14,16H,5H2,1-2H3/t10-/m1/s1
InChIKeyPUNIQTCMLQFQBR-SNVBAGLBSA-N
MW260.24 g/mol
LogP2.30
Rot. Bonds5

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

(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol (PubChem CID 115508014) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is (2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
PubChem CID115508014
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-6(2)10(5-16)14-9-4-7(12)3-8(13)11(9)15(17)18/h3-4,6,10,14,16H,5H2,1-2H3/t10-/m1/s1
InChIKeyPUNIQTCMLQFQBR-SNVBAGLBSA-N
XLogP2.30
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 115507985
2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740
3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline
CID 113466654
N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline
CID 113325521
3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol
CID 80848426
2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol
CID 146219857
3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 83144735
3,5-difluoro-2-nitro-N-octan-2-ylaniline
CID 115507826
4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 113325540
2-(3,5-difluoro-2-nitroanilino)butanedioic acid
CID 115507496
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol (CID 115508014) is (2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol is CC(C)[C@@H](CO)Nc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol?
The InChIKey is PUNIQTCMLQFQBR-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-6(2)10(5-16)14-9-4-7(12)3-8(13)11(9)15(17)18/h3-4,6,10,14,16H,5H2,1-2H3/t10-/m1/s1.
What are the key properties of (2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol?
(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol has a molecular weight of 260.24 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 115508014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).