4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline

C22H20ClF3N2 — CID 58227042

IUPAC4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline
SMILESCc1cc(CCCNc2ccc(Cl)c(-c3ccccn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N2/c1-15-11-16(13-17(12-15)22(24,25)26)5-4-10-27-18-7-8-20(23)19(14-18)21-6-2-3-9-28-21/h2-3,6-9,11-14,27H,4-5,10H2,1H3
InChIKeyUWCTZMPXDQBLNC-UHFFFAOYSA-N
MW404.86 g/mol
LogP6.77
Rot. Bonds6

About 4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline

4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline (PubChem CID 58227042) has the molecular formula C22H20ClF3N2 and a molecular weight of 404.86 g/mol. Its IUPAC name is 4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline.

Molecular Properties

Compound Name4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline
PubChem CID58227042
Molecular FormulaC22H20ClF3N2
Molecular Weight404.86 g/mol
Exact Mass404.13
IUPAC Name4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline
SMILESCc1cc(CCCNc2ccc(Cl)c(-c3ccccn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N2/c1-15-11-16(13-17(12-15)22(24,25)26)5-4-10-27-18-7-8-20(23)19(14-18)21-6-2-3-9-28-21/h2-3,6-9,11-14,27H,4-5,10H2,1H3
InChIKeyUWCTZMPXDQBLNC-UHFFFAOYSA-N
XLogP6.77
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.86
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chlorophenyl)-3-(3-pyridin-2-ylphenyl)urea
CID 135376159
(2-(2-Chlorophenyl)pyridin-3-yl)methanamine
CID 44408767
2-chloro-N-[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]aniline
CID 5524935
3-(4-chloroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acrylaldehyde O-methyloxime
CID 5706980
3-(4-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine
CID 17582624
4-[2-(2-Chloro-phenyl)-5-phenyl-1H-pyrrol-3-yl]-pyridine
CID 44323866
2-(1-(4-chloro-3-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)-N-(pyridin-4-ylmethyl)aniline
CID 44564574
N-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 56658806
N-[(2-chlorophenyl)-(4-chlorophenyl)-pyridin-3-ylmethyl]-2-methylpropan-1-amine
CID 56672776
4-chloro-N-[[6-[(4-chloroanilino)methyl]-3-pyridinyl]methyl]aniline
CID 155527589
4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]aniline
CID 162673042
N-[3-(4-chlorophenyl)propyl]-2-(trifluoromethyl)pyridin-4-amine
CID 166626066

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline?
The IUPAC name of 4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline (CID 58227042) is 4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline.
What is the SMILES notation for 4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline?
The canonical SMILES for 4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline is Cc1cc(CCCNc2ccc(Cl)c(-c3ccccn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline?
The InChIKey is UWCTZMPXDQBLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2/c1-15-11-16(13-17(12-15)22(24,25)26)5-4-10-27-18-7-8-20(23)19(14-18)21-6-2-3-9-28-21/h2-3,6-9,11-14,27H,4-5,10H2,1H3.
What are the key properties of 4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline?
4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline has a molecular weight of 404.86 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylaniline is sourced from PubChem (CID 58227042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).