4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol

C12H16ClFN2O3 — CID 106144637

IUPAC4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClFN2O3/c1-12(2,3-4-17)7-15-10-5-8(13)9(14)6-11(10)16(18)19/h5-6,15,17H,3-4,7H2,1-2H3
InChIKeyGYUBCUCXGNYTSQ-UHFFFAOYSA-N
MW290.72 g/mol
LogP3.21
Rot. Bonds6

About 4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol

4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol (PubChem CID 106144637) has the molecular formula C12H16ClFN2O3 and a molecular weight of 290.72 g/mol. Its IUPAC name is 4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol
PubChem CID106144637
Molecular FormulaC12H16ClFN2O3
Molecular Weight290.72 g/mol
Exact Mass290.08
IUPAC Name4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClFN2O3/c1-12(2,3-4-17)7-15-10-5-8(13)9(14)6-11(10)16(18)19/h5-6,15,17H,3-4,7H2,1-2H3
InChIKeyGYUBCUCXGNYTSQ-UHFFFAOYSA-N
XLogP3.21
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 53.21
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

3-(4-chloro-5-fluoro-2-nitroanilino)-3-methylpentan-1-ol
CID 106171306
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145185
5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145084
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
CID 114089224
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106255327
N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 2779513
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
CID 106177984
4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146787

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol (CID 106144637) is 4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol is CC(C)(CCO)CNc1cc(Cl)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol?
The InChIKey is GYUBCUCXGNYTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3/c1-12(2,3-4-17)7-15-10-5-8(13)9(14)6-11(10)16(18)19/h5-6,15,17H,3-4,7H2,1-2H3.
What are the key properties of 4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol?
4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol has a molecular weight of 290.72 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 106144637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).