1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

C19H18ClF3N2O2 — CID 109051222

IUPAC1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C19H18ClF3N2O2/c1-2-3-9-24-17(26)12-5-4-6-13(10-12)18(27)25-16-8-7-14(20)11-15(16)19(21,22)23/h4-8,10-11H,2-3,9H2,1H3,(H,24,26)(H,25,27)
InChIKeyRQBQOLAOKLZMCM-UHFFFAOYSA-N
MW398.81 g/mol
LogP5.14
Rot. Bonds6

About 1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 109051222) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is 1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
PubChem CID109051222
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C19H18ClF3N2O2/c1-2-3-9-24-17(26)12-5-4-6-13(10-12)18(27)25-16-8-7-14(20)11-15(16)19(21,22)23/h4-8,10-11H,2-3,9H2,1H3,(H,24,26)(H,25,27)
InChIKeyRQBQOLAOKLZMCM-UHFFFAOYSA-N
XLogP5.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.81
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-butyl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109102080
1-N-butyl-3-N-(4-chloro-2-methylphenyl)benzene-1,3-dicarboxamide
CID 109051168
1-N-butyl-3-N-(2,5-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109051226
1-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-N,3-N-diethylbenzene-1,3-dicarboxamide
CID 109055915
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-iodobenzamide
CID 2296321
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878
5-(butylamino)-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109224708
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788
1-N-butyl-3-N-(2-chlorophenyl)benzene-1,3-dicarboxamide
CID 109051163
4-butoxy-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 4512796
1-N-pentyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-dicarboxamide
CID 109056346

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (CID 109051222) is 1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is CCCCNC(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of 1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is RQBQOLAOKLZMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c1-2-3-9-24-17(26)12-5-4-6-13(10-12)18(27)25-16-8-7-14(20)11-15(16)19(21,22)23/h4-8,10-11H,2-3,9H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 398.81 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 109051222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).