2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol

C13H18F2N2O3 — CID 63735960

IUPAC2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C13H18F2N2O3/c1-8(2)5-9(7-18)16-12-4-3-10(17(19)20)6-11(12)13(14)15/h3-4,6,8-9,13,16,18H,5,7H2,1-2H3
InChIKeyNPDGIYLMPBJBIK-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.35
Rot. Bonds7

About 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol

2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol (PubChem CID 63735960) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
PubChem CID63735960
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C13H18F2N2O3/c1-8(2)5-9(7-18)16-12-4-3-10(17(19)20)6-11(12)13(14)15/h3-4,6,8-9,13,16,18H,5,7H2,1-2H3
InChIKeyNPDGIYLMPBJBIK-UHFFFAOYSA-N
XLogP3.35
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.35
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

2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine
CID 65190961
2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55230036
2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide
CID 63735288
2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
CID 63750417
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
CID 66063908
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 66093079
2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
CID 66093296

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol?
The IUPAC name of 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol (CID 63735960) is 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol is CC(C)CC(CO)Nc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol?
The InChIKey is NPDGIYLMPBJBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-8(2)5-9(7-18)16-12-4-3-10(17(19)20)6-11(12)13(14)15/h3-4,6,8-9,13,16,18H,5,7H2,1-2H3.
What are the key properties of 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol?
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol has a molecular weight of 288.29 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol is sourced from PubChem (CID 63735960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).