acetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine

C18H32ClF3N2O2 — CID 143122219

IUPACacetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine
SMILESCC.CC=O.CCCN(O)CC.CNc1c(Cl)cc(C)cc1C(F)(F)F
InChIInChI=1S/C9H9ClF3N.C5H13NO.C2H4O.C2H6/c1-5-3-6(9(11,12)13)8(14-2)7(10)4-5;1-3-5-6(7)4-2;1-2-3;1-2/h3-4,14H,1-2H3;7H,3-5H2,1-2H3;2H,1H3;1-2H3
InChIKeyCPMJXDMHYWJQEY-UHFFFAOYSA-N
MW400.91 g/mol
LogP6.05
Rot. Bonds4

About acetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine

acetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine (PubChem CID 143122219) has the molecular formula C18H32ClF3N2O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is acetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine.

Molecular Properties

Compound Nameacetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine
PubChem CID143122219
Molecular FormulaC18H32ClF3N2O2
Molecular Weight400.91 g/mol
Exact Mass400.21
IUPAC Nameacetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine
SMILESCC.CC=O.CCCN(O)CC.CNc1c(Cl)cc(C)cc1C(F)(F)F
InChIInChI=1S/C9H9ClF3N.C5H13NO.C2H4O.C2H6/c1-5-3-6(9(11,12)13)8(14-2)7(10)4-5;1-3-5-6(7)4-2;1-2-3;1-2/h3-4,14H,1-2H3;7H,3-5H2,1-2H3;2H,1H3;1-2H3
InChIKeyCPMJXDMHYWJQEY-UHFFFAOYSA-N
XLogP6.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[difluoro(phosphanyl)methyl]-N,4-dimethylaniline
CID 143122501
1-chloro-2-fluoro-5-methyl-3-(trifluoromethyl)benzene;ethane
CID 145381877
1-chloro-5-methyl-2-propoxy-3-(trifluoromethyl)benzene
CID 146247201
N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide
CID 162581370
butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline
CID 143122893
2-chloro-4-methyl-6-(trifluoromethyl)benzenethiol
CID 171004287
N-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]formamide
CID 168653021
2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde
CID 171014687
N-[2,4-dichloro-6-(trifluoromethyl)phenyl]acetamide
CID 166487924
2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 27221850
4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline
CID 18725504
3-[acetyl(propyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 113115089

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine?
The IUPAC name of acetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine (CID 143122219) is acetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine.
What is the SMILES notation for acetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine?
The canonical SMILES for acetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine is CC.CC=O.CCCN(O)CC.CNc1c(Cl)cc(C)cc1C(F)(F)F.
What is the InChIKey of acetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine?
The InChIKey is CPMJXDMHYWJQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N.C5H13NO.C2H4O.C2H6/c1-5-3-6(9(11,12)13)8(14-2)7(10)4-5;1-3-5-6(7)4-2;1-2-3;1-2/h3-4,14H,1-2H3;7H,3-5H2,1-2H3;2H,1H3;1-2H3.
What are the key properties of acetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine?
acetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine has a molecular weight of 400.91 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-chloro-N,4-dimethyl-6-(trifluoromethyl)aniline;ethane;N-ethyl-N-propylhydroxylamine is sourced from PubChem (CID 143122219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).