2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline

C12H11ClF3N3 — CID 28600255

IUPAC2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCn1cc(CNc2cc(C(F)(F)F)ccc2Cl)cn1
InChIInChI=1S/C12H11ClF3N3/c1-19-7-8(6-18-19)5-17-11-4-9(12(14,15)16)2-3-10(11)13/h2-4,6-7,17H,5H2,1H3
InChIKeyFIEAYMCGNRBLOX-UHFFFAOYSA-N
MW289.69 g/mol
LogP3.70
Rot. Bonds3

About 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline

2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 28600255) has the molecular formula C12H11ClF3N3 and a molecular weight of 289.69 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID28600255
Molecular FormulaC12H11ClF3N3
Molecular Weight289.69 g/mol
Exact Mass289.06
IUPAC Name2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCn1cc(CNc2cc(C(F)(F)F)ccc2Cl)cn1
InChIInChI=1S/C12H11ClF3N3/c1-19-7-8(6-18-19)5-17-11-4-9(12(14,15)16)2-3-10(11)13/h2-4,6-7,17H,5H2,1H3
InChIKeyFIEAYMCGNRBLOX-UHFFFAOYSA-N
XLogP3.70
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline
CID 103000500
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 63036476
2,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600263
2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 43217289
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791
4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 43679399
2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 28542855
2-[4-[[2-methyl-5-(trifluoromethyl)anilino]methyl]pyrazol-1-yl]ethanol
CID 66480146
2,3-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28774430
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 63417776
N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 71854296
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 29293314

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline (CID 28600255) is 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline is Cn1cc(CNc2cc(C(F)(F)F)ccc2Cl)cn1.
What is the InChIKey of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is FIEAYMCGNRBLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3/c1-19-7-8(6-18-19)5-17-11-4-9(12(14,15)16)2-3-10(11)13/h2-4,6-7,17H,5H2,1H3.
What are the key properties of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline?
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 289.69 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 28600255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).