5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol

C14H20F2N2O3 — CID 106144889

IUPAC5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H20F2N2O3/c1-14(2,6-3-7-19)9-17-12-5-4-10(18(20)21)8-11(12)13(15)16/h4-5,8,13,17,19H,3,6-7,9H2,1-2H3
InChIKeyAHHKNQPXFBTEIS-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.74
Rot. Bonds8

About 5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol

5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol (PubChem CID 106144889) has the molecular formula C14H20F2N2O3 and a molecular weight of 302.32 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol
PubChem CID106144889
Molecular FormulaC14H20F2N2O3
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H20F2N2O3/c1-14(2,6-3-7-19)9-17-12-5-4-10(18(20)21)8-11(12)13(15)16/h4-5,8,13,17,19H,3,6-7,9H2,1-2H3
InChIKeyAHHKNQPXFBTEIS-UHFFFAOYSA-N
XLogP3.74
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.74
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

1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 63749883
2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
CID 63750417
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
CID 63736515
2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid
CID 65224013
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
CID 63735960
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415

Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol (CID 106144889) is 5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol is CC(C)(CCCO)CNc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol?
The InChIKey is AHHKNQPXFBTEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3/c1-14(2,6-3-7-19)9-17-12-5-4-10(18(20)21)8-11(12)13(15)16/h4-5,8,13,17,19H,3,6-7,9H2,1-2H3.
What are the key properties of 5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol?
5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol has a molecular weight of 302.32 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106144889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).