3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline

C16H12ClF3N4 — CID 166397915

IUPAC3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline
SMILESFC(F)(F)c1cncc(-c2ccc(NCc3ncc[nH]3)cc2Cl)c1
InChIInChI=1S/C16H12ClF3N4/c17-14-6-12(24-9-15-22-3-4-23-15)1-2-13(14)10-5-11(8-21-7-10)16(18,19)20/h1-8,24H,9H2,(H,22,23)
InChIKeySVHOMYMIQARWDP-UHFFFAOYSA-N
MW352.75 g/mol
LogP4.76
Rot. Bonds4

About 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline

3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline (PubChem CID 166397915) has the molecular formula C16H12ClF3N4 and a molecular weight of 352.75 g/mol. Its IUPAC name is 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline.

Molecular Properties

Compound Name3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline
PubChem CID166397915
Molecular FormulaC16H12ClF3N4
Molecular Weight352.75 g/mol
Exact Mass352.07
IUPAC Name3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline
SMILESFC(F)(F)c1cncc(-c2ccc(NCc3ncc[nH]3)cc2Cl)c1
InChIInChI=1S/C16H12ClF3N4/c17-14-6-12(24-9-15-22-3-4-23-15)1-2-13(14)10-5-11(8-21-7-10)16(18,19)20/h1-8,24H,9H2,(H,22,23)
InChIKeySVHOMYMIQARWDP-UHFFFAOYSA-N
XLogP4.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline?
The IUPAC name of 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline (CID 166397915) is 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline.
What is the SMILES notation for 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline?
The canonical SMILES for 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline is FC(F)(F)c1cncc(-c2ccc(NCc3ncc[nH]3)cc2Cl)c1.
What is the InChIKey of 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline?
The InChIKey is SVHOMYMIQARWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4/c17-14-6-12(24-9-15-22-3-4-23-15)1-2-13(14)10-5-11(8-21-7-10)16(18,19)20/h1-8,24H,9H2,(H,22,23).
What are the key properties of 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline?
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline has a molecular weight of 352.75 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[5-(trifluoromethyl)-3-pyridinyl]aniline is sourced from PubChem (CID 166397915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).