2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde

C26H31F6NO5 — CID 160601755

IUPAC2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde
SMILESCCCCOc1cc(C(F)(F)F)ccc1C(=O)N(C)OC.CCCCOc1cc(C(F)(F)F)ccc1C=O
InChIInChI=1S/C14H18F3NO3.C12H13F3O2/c1-4-5-8-21-12-9-10(14(15,16)17)6-7-11(12)13(19)18(2)20-3;1-2-3-6-17-11-7-10(12(13,14)15)5-4-9(11)8-16/h6-7,9H,4-5,8H2,1-3H3;4-5,7-8H,2-3,6H2,1H3
InChIKeyREJCHDMOZMHXRM-UHFFFAOYSA-N
MW551.52 g/mol
LogP7.21
Rot. Bonds11

About 2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde

2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde (PubChem CID 160601755) has the molecular formula C26H31F6NO5 and a molecular weight of 551.52 g/mol. Its IUPAC name is 2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde
PubChem CID160601755
Molecular FormulaC26H31F6NO5
Molecular Weight551.52 g/mol
Exact Mass551.21
IUPAC Name2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde
SMILESCCCCOc1cc(C(F)(F)F)ccc1C(=O)N(C)OC.CCCCOc1cc(C(F)(F)F)ccc1C=O
InChIInChI=1S/C14H18F3NO3.C12H13F3O2/c1-4-5-8-21-12-9-10(14(15,16)17)6-7-11(12)13(19)18(2)20-3;1-2-3-6-17-11-7-10(12(13,14)15)5-4-9(11)8-16/h6-7,9H,4-5,8H2,1-3H3;4-5,7-8H,2-3,6H2,1H3
InChIKeyREJCHDMOZMHXRM-UHFFFAOYSA-N
XLogP7.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-N-methyl-2-(propylamino)-4-(trifluoromethyl)benzamide
CID 86649954
2-ethoxy-4-(trifluoromethyl)benzaldehyde;2-hydroxy-4-(trifluoromethyl)benzaldehyde
CID 163641356
2-(ethoxymethoxy)-4-(trifluoromethyl)benzaldehyde
CID 86680838
(E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide
CID 58111834
2-butoxy-4-methylbenzaldehyde
CID 162455333
butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid
CID 158273826
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
CID 59845787
[2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate
CID 87274173
2-(4-ethylphenoxy)-4-(trifluoromethyl)benzaldehyde
CID 166001241
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
2-(2-formyl-5-propoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7960465
2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde
CID 22684190

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde (CID 160601755) is 2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde is CCCCOc1cc(C(F)(F)F)ccc1C(=O)N(C)OC.CCCCOc1cc(C(F)(F)F)ccc1C=O.
What is the InChIKey of 2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde?
The InChIKey is REJCHDMOZMHXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3.C12H13F3O2/c1-4-5-8-21-12-9-10(14(15,16)17)6-7-11(12)13(19)18(2)20-3;1-2-3-6-17-11-7-10(12(13,14)15)5-4-9(11)8-16/h6-7,9H,4-5,8H2,1-3H3;4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde?
2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde has a molecular weight of 551.52 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 160601755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).