3-fluoro-5-nitro-N-pentan-3-ylaniline

C11H15FN2O2 — CID 60875735

IUPAC3-fluoro-5-nitro-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15FN2O2/c1-3-9(4-2)13-10-5-8(12)6-11(7-10)14(15)16/h5-7,9,13H,3-4H2,1-2H3
InChIKeySIBSGEGOZMIGKH-UHFFFAOYSA-N
MW226.25 g/mol
LogP3.33
Rot. Bonds5

About 3-fluoro-5-nitro-N-pentan-3-ylaniline

3-fluoro-5-nitro-N-pentan-3-ylaniline (PubChem CID 60875735) has the molecular formula C11H15FN2O2 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-fluoro-5-nitro-N-pentan-3-ylaniline.

Molecular Properties

Compound Name3-fluoro-5-nitro-N-pentan-3-ylaniline
PubChem CID60875735
Molecular FormulaC11H15FN2O2
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC Name3-fluoro-5-nitro-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15FN2O2/c1-3-9(4-2)13-10-5-8(12)6-11(7-10)14(15)16/h5-7,9,13H,3-4H2,1-2H3
InChIKeySIBSGEGOZMIGKH-UHFFFAOYSA-N
XLogP3.33
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-N-(3-methylpentan-2-yl)-5-nitroaniline
CID 54950300
N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
CID 107334601
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 60877643
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
methyl 2-(3-fluoro-5-nitroanilino)propanoate
CID 60875357
4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine
CID 107334413
3-fluoro-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 63011782
methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate
CID 62004729
5-(3-fluoro-5-nitroanilino)hexanoic acid
CID 82846998
3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid
CID 81066857
3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline
CID 107334467

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-nitro-N-pentan-3-ylaniline?
The IUPAC name of 3-fluoro-5-nitro-N-pentan-3-ylaniline (CID 60875735) is 3-fluoro-5-nitro-N-pentan-3-ylaniline.
What is the SMILES notation for 3-fluoro-5-nitro-N-pentan-3-ylaniline?
The canonical SMILES for 3-fluoro-5-nitro-N-pentan-3-ylaniline is CCC(CC)Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-5-nitro-N-pentan-3-ylaniline?
The InChIKey is SIBSGEGOZMIGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2/c1-3-9(4-2)13-10-5-8(12)6-11(7-10)14(15)16/h5-7,9,13H,3-4H2,1-2H3.
What are the key properties of 3-fluoro-5-nitro-N-pentan-3-ylaniline?
3-fluoro-5-nitro-N-pentan-3-ylaniline has a molecular weight of 226.25 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-nitro-N-pentan-3-ylaniline is sourced from PubChem (CID 60875735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).