3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol

C13H19ClFNO — CID 115135295

IUPAC3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol
SMILESCc1cc(Cl)c(N(C)CC(C)(C)CO)cc1F
InChIInChI=1S/C13H19ClFNO/c1-9-5-10(14)12(6-11(9)15)16(4)7-13(2,3)8-17/h5-6,17H,7-8H2,1-4H3
InChIKeyHNQBYVHCXGATGL-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.24
Rot. Bonds4

About 3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol

3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol (PubChem CID 115135295) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol
PubChem CID115135295
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol
SMILESCc1cc(Cl)c(N(C)CC(C)(C)CO)cc1F
InChIInChI=1S/C13H19ClFNO/c1-9-5-10(14)12(6-11(9)15)16(4)7-13(2,3)8-17/h5-6,17H,7-8H2,1-4H3
InChIKeyHNQBYVHCXGATGL-UHFFFAOYSA-N
XLogP3.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-chloro-5-fluoro-4-methylphenyl)-4-hydroxy-N-methylbutanamide
CID 115162954
4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
CID 115218595
N-(2-chloro-5-fluoro-4-methylphenyl)-N-methyl-2-oxoacetamide
CID 115166166
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133504
1-(2-amino-4-fluoro-N,5-dimethylanilino)-2-methylpropan-2-ol
CID 103590550
1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245218
3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
CID 117042170
N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 117045150
N-[(4-chloro-5-fluoro-2-methylphenyl)methyl]-N-methylhydroxylamine
CID 84777598
2-(5-chloro-4-fluoro-2-methylphenyl)-2-methylpropan-1-ol
CID 117308722
3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135194
1-chloro-2,4-difluoro-5-methylbenzene
CID 58691509

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol (CID 115135295) is 3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol is Cc1cc(Cl)c(N(C)CC(C)(C)CO)cc1F.
What is the InChIKey of 3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol?
The InChIKey is HNQBYVHCXGATGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-9-5-10(14)12(6-11(9)15)16(4)7-13(2,3)8-17/h5-6,17H,7-8H2,1-4H3.
What are the key properties of 3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol?
3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol has a molecular weight of 259.75 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluoro-N,4-dimethylanilino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 115135295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).