4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde

C18H21ClF3NO — CID 144862940

IUPAC4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde
SMILESCC.CNc1ccc(Cl)c(C(F)(F)F)c1.Cc1cccc(C=O)c1
InChIInChI=1S/C8H7ClF3N.C8H8O.C2H6/c1-13-5-2-3-7(9)6(4-5)8(10,11)12;1-7-3-2-4-8(5-7)6-9;1-2/h2-4,13H,1H3;2-6H,1H3;1-2H3
InChIKeyDXBIPAUSACABLK-UHFFFAOYSA-N
MW359.82 g/mol
LogP6.23
Rot. Bonds2

About 4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde

4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde (PubChem CID 144862940) has the molecular formula C18H21ClF3NO and a molecular weight of 359.82 g/mol. Its IUPAC name is 4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde.

Molecular Properties

Compound Name4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde
PubChem CID144862940
Molecular FormulaC18H21ClF3NO
Molecular Weight359.82 g/mol
Exact Mass359.13
IUPAC Name4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde
SMILESCC.CNc1ccc(Cl)c(C(F)(F)F)c1.Cc1cccc(C=O)c1
InChIInChI=1S/C8H7ClF3N.C8H8O.C2H6/c1-13-5-2-3-7(9)6(4-5)8(10,11)12;1-7-3-2-4-8(5-7)6-9;1-2/h2-4,13H,1H3;2-6H,1H3;1-2H3
InChIKeyDXBIPAUSACABLK-UHFFFAOYSA-N
XLogP6.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.82
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde?
The IUPAC name of 4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde (CID 144862940) is 4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde.
What is the SMILES notation for 4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde?
The canonical SMILES for 4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde is CC.CNc1ccc(Cl)c(C(F)(F)F)c1.Cc1cccc(C=O)c1.
What is the InChIKey of 4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde?
The InChIKey is DXBIPAUSACABLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3N.C8H8O.C2H6/c1-13-5-2-3-7(9)6(4-5)8(10,11)12;1-7-3-2-4-8(5-7)6-9;1-2/h2-4,13H,1H3;2-6H,1H3;1-2H3.
What are the key properties of 4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde?
4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde has a molecular weight of 359.82 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-3-(trifluoromethyl)aniline;ethane;3-methylbenzaldehyde is sourced from PubChem (CID 144862940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).