4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide

C22H30F2N2O3 — CID 143730619

IUPAC4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide
SMILESCCCCOCc1ccc(F)c(C)c1.Cc1cc(NCC(=O)NO)cc(C)c1F
InChIInChI=1S/C12H17FO.C10H13FN2O2/c1-3-4-7-14-9-11-5-6-12(13)10(2)8-11;1-6-3-8(4-7(2)10(6)11)12-5-9(14)13-15/h5-6,8H,3-4,7,9H2,1-2H3;3-4,12,15H,5H2,1-2H3,(H,13,14)
InChIKeyUHKGRWFDGITSNC-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.81
Rot. Bonds8

About 4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide

4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide (PubChem CID 143730619) has the molecular formula C22H30F2N2O3 and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide.

Molecular Properties

Compound Name4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide
PubChem CID143730619
Molecular FormulaC22H30F2N2O3
Molecular Weight408.49 g/mol
Exact Mass408.22
IUPAC Name4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide
SMILESCCCCOCc1ccc(F)c(C)c1.Cc1cc(NCC(=O)NO)cc(C)c1F
InChIInChI=1S/C12H17FO.C10H13FN2O2/c1-3-4-7-14-9-11-5-6-12(13)10(2)8-11;1-6-3-8(4-7(2)10(6)11)12-5-9(14)13-15/h5-6,8H,3-4,7,9H2,1-2H3;3-4,12,15H,5H2,1-2H3,(H,13,14)
InChIKeyUHKGRWFDGITSNC-UHFFFAOYSA-N
XLogP4.81
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butan-1-amine;2-(4-fluoro-3-methylanilino)-N-hydroxyacetamide
CID 143730587
5-(butoxymethyl)-1,2,3-trifluorobenzene
CID 91719120
2-(4-fluoro-3-methylanilino)-N-hydroxyacetamide;N-[(3-phenylphenyl)methyl]butan-1-amine
CID 143730608
4-(butoxymethyl)-1,2-dimethylbenzene
CID 57131464
2-fluoro-4-(pentoxymethyl)benzoic acid
CID 106698387
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
2-fluoro-5-(heptoxymethyl)benzoic acid
CID 114012263
N-butyl-3-nitrobenzenesulfinamide;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide
CID 143730600
2-fluoro-4-(propoxymethyl)benzoic acid
CID 18913749
N-(3-ethoxypropyl)-4-fluoro-3-methylaniline
CID 65175339
N-(2,6-difluorophenyl)-2-(4-fluoro-3-methylanilino)acetamide
CID 62808904
2-(3-fluoroanilino)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 29450858

Frequently Asked Questions

What is the IUPAC name of 4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide?
The IUPAC name of 4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide (CID 143730619) is 4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide.
What is the SMILES notation for 4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide?
The canonical SMILES for 4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide is CCCCOCc1ccc(F)c(C)c1.Cc1cc(NCC(=O)NO)cc(C)c1F.
What is the InChIKey of 4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide?
The InChIKey is UHKGRWFDGITSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO.C10H13FN2O2/c1-3-4-7-14-9-11-5-6-12(13)10(2)8-11;1-6-3-8(4-7(2)10(6)11)12-5-9(14)13-15/h5-6,8H,3-4,7,9H2,1-2H3;3-4,12,15H,5H2,1-2H3,(H,13,14).
What are the key properties of 4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide?
4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide has a molecular weight of 408.49 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-1-fluoro-2-methylbenzene;2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyacetamide is sourced from PubChem (CID 143730619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).