2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline

C13H19FN2O3 — CID 103883397

IUPAC2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
SMILESCCC(C)C(C)Nc1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H19FN2O3/c1-5-8(2)9(3)15-11-7-13(19-4)12(16(17)18)6-10(11)14/h6-9,15H,5H2,1-4H3
InChIKeyVLTMNTHPBFQFNZ-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.59
Rot. Bonds6

About 2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline

2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline (PubChem CID 103883397) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
PubChem CID103883397
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
SMILESCCC(C)C(C)Nc1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H19FN2O3/c1-5-8(2)9(3)15-11-7-13(19-4)12(16(17)18)6-10(11)14/h6-9,15H,5H2,1-4H3
InChIKeyVLTMNTHPBFQFNZ-UHFFFAOYSA-N
XLogP3.59
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
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

2-fluoro-5-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 103883296
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260388
4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
CID 107260020
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046
1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
CID 103867519
2-fluoro-5-methoxy-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 103883288
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
CID 107269258
2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline
CID 62814836
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline
CID 107260383

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline?
The IUPAC name of 2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline (CID 103883397) is 2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline.
What is the SMILES notation for 2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline?
The canonical SMILES for 2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline is CCC(C)C(C)Nc1cc(OC)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline?
The InChIKey is VLTMNTHPBFQFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-5-8(2)9(3)15-11-7-13(19-4)12(16(17)18)6-10(11)14/h6-9,15H,5H2,1-4H3.
What are the key properties of 2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline?
2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline has a molecular weight of 270.30 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline is sourced from PubChem (CID 103883397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).