(2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol

C11H15FN2O3S — CID 100735589

IUPAC(2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol
SMILESCSCC[C@H](CO)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3S/c1-18-5-4-9(7-15)13-10-6-8(12)2-3-11(10)14(16)17/h2-3,6,9,13,15H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyWBACKGUYFJUAAU-SECBINFHSA-N
MW274.32 g/mol
LogP2.26
Rot. Bonds7

About (2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol

(2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol (PubChem CID 100735589) has the molecular formula C11H15FN2O3S and a molecular weight of 274.32 g/mol. Its IUPAC name is (2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol
PubChem CID100735589
Molecular FormulaC11H15FN2O3S
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Name(2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol
SMILESCSCC[C@H](CO)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3S/c1-18-5-4-9(7-15)13-10-6-8(12)2-3-11(10)14(16)17/h2-3,6,9,13,15H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyWBACKGUYFJUAAU-SECBINFHSA-N
XLogP2.26
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.26
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

2-(5-fluoro-2-nitroanilino)-3-phenylpropan-1-ol
CID 63260608
3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 113484866
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
CID 106231234
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 58459238
2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
CID 106346093
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol?
The IUPAC name of (2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol (CID 100735589) is (2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for (2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol?
The canonical SMILES for (2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol is CSCC[C@H](CO)Nc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol?
The InChIKey is WBACKGUYFJUAAU-SECBINFHSA-N. The full InChI is InChI=1S/C11H15FN2O3S/c1-18-5-4-9(7-15)13-10-6-8(12)2-3-11(10)14(16)17/h2-3,6,9,13,15H,4-5,7H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol?
(2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol has a molecular weight of 274.32 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 100735589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).