3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

C17H12Cl2F3N3 — CID 68721703

IUPAC3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(-c2[nH]ncc2CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H12Cl2F3N3/c18-14-6-5-13(7-15(14)19)23-8-11-9-24-25-16(11)10-1-3-12(4-2-10)17(20,21)22/h1-7,9,23H,8H2,(H,24,25)
InChIKeyKQEVGUNDEFGVEA-UHFFFAOYSA-N
MW386.20 g/mol
LogP6.01
Rot. Bonds4

About 3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 68721703) has the molecular formula C17H12Cl2F3N3 and a molecular weight of 386.20 g/mol. Its IUPAC name is 3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
PubChem CID68721703
Molecular FormulaC17H12Cl2F3N3
Molecular Weight386.20 g/mol
Exact Mass385.04
IUPAC Name3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(-c2[nH]ncc2CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H12Cl2F3N3/c18-14-6-5-13(7-15(14)19)23-8-11-9-24-25-16(11)10-1-3-12(4-2-10)17(20,21)22/h1-7,9,23H,8H2,(H,24,25)
InChIKeyKQEVGUNDEFGVEA-UHFFFAOYSA-N
XLogP6.01
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.20
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (CID 68721703) is 3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is FC(F)(F)c1ccc(-c2[nH]ncc2CNc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is KQEVGUNDEFGVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3/c18-14-6-5-13(7-15(14)19)23-8-11-9-24-25-16(11)10-1-3-12(4-2-10)17(20,21)22/h1-7,9,23H,8H2,(H,24,25).
What are the key properties of 3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 386.20 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 68721703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).