2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide

C12H15FN2O4 — CID 103297678

IUPAC2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide
SMILESCC[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C12H15FN2O4/c1-3-8(6-16)14-12(17)10-5-9(15(18)19)4-7(2)11(10)13/h4-5,8,16H,3,6H2,1-2H3,(H,14,17)/t8-/m0/s1
InChIKeyPWTDXESCAISKKU-QMMMGPOBSA-N
MW270.26 g/mol
LogP1.54
Rot. Bonds5

About 2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide

2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide (PubChem CID 103297678) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide
PubChem CID103297678
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide
SMILESCC[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C12H15FN2O4/c1-3-8(6-16)14-12(17)10-5-9(15(18)19)4-7(2)11(10)13/h4-5,8,16H,3,6H2,1-2H3,(H,14,17)/t8-/m0/s1
InChIKeyPWTDXESCAISKKU-QMMMGPOBSA-N
XLogP1.54
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.54
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

N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297737
2-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-3-methyl-5-nitrobenzamide
CID 106182714
N-(1-cyclopropylbutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297389
(2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 103296976
2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 107191756
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 103296985
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-chloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitropyridine-3-carboxamide
CID 114046633
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide (CID 103297678) is 2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide is CC[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])cc(C)c1F.
What is the InChIKey of 2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide?
The InChIKey is PWTDXESCAISKKU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-3-8(6-16)14-12(17)10-5-9(15(18)19)4-7(2)11(10)13/h4-5,8,16H,3,6H2,1-2H3,(H,14,17)/t8-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide?
2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide has a molecular weight of 270.26 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 103297678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).