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

C12H17FN2O2 — CID 61472864

IUPAC2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1F)C(C)C
InChIInChI=1S/C12H17FN2O2/c1-4-11(8(2)3)14-12-6-5-9(15(16)17)7-10(12)13/h5-8,11,14H,4H2,1-3H3
InChIKeyZPGGGKJQARVDBU-UHFFFAOYSA-N
MW240.28 g/mol
LogP3.58
Rot. Bonds5

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

2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline (PubChem CID 61472864) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
PubChem CID61472864
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1F)C(C)C
InChIInChI=1S/C12H17FN2O2/c1-4-11(8(2)3)14-12-6-5-9(15(16)17)7-10(12)13/h5-8,11,14H,4H2,1-3H3
InChIKeyZPGGGKJQARVDBU-UHFFFAOYSA-N
XLogP3.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 53.58
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

2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55230036
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
N-but-3-yn-2-yl-2-fluoro-4-nitroaniline
CID 114383018
3-(2-fluoro-4-nitroanilino)pentan-1-ol
CID 113240569
2-fluoro-5-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 103883296
N-(2-methylpentan-3-yl)-4-nitroaniline
CID 43785816
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
2-fluoro-N-[1-(furan-2-yl)propyl]-4-nitroaniline
CID 62631841
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline
CID 63454533

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline?
The IUPAC name of 2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline (CID 61472864) is 2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline.
What is the SMILES notation for 2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline?
The canonical SMILES for 2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline is CCC(Nc1ccc([N+](=O)[O-])cc1F)C(C)C.
What is the InChIKey of 2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline?
The InChIKey is ZPGGGKJQARVDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-4-11(8(2)3)14-12-6-5-9(15(16)17)7-10(12)13/h5-8,11,14H,4H2,1-3H3.
What are the key properties of 2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline?
2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline has a molecular weight of 240.28 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline is sourced from PubChem (CID 61472864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).