3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline

C13H15ClFN3 — CID 103818393

IUPAC3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCC(C)n1cc(CNc2cc(F)cc(Cl)c2)cn1
InChIInChI=1S/C13H15ClFN3/c1-9(2)18-8-10(7-17-18)6-16-13-4-11(14)3-12(15)5-13/h3-5,7-9,16H,6H2,1-2H3
InChIKeyGJRQSNNXNHNQMD-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.87
Rot. Bonds4

About 3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline

3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline (PubChem CID 103818393) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
PubChem CID103818393
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCC(C)n1cc(CNc2cc(F)cc(Cl)c2)cn1
InChIInChI=1S/C13H15ClFN3/c1-9(2)18-8-10(7-17-18)6-16-13-4-11(14)3-12(15)5-13/h3-5,7-9,16H,6H2,1-2H3
InChIKeyGJRQSNNXNHNQMD-UHFFFAOYSA-N
XLogP3.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 81145371
3-chloro-5-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 103773172
5-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine
CID 103824003
4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103825724
3-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103720504
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 103825746
6-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine
CID 103816369
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-4-propylaniline
CID 103817805
3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 107365473
3-chloro-5-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 105011735
3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103818279
2-fluoro-5-methoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103872150

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline (CID 103818393) is 3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline is CC(C)n1cc(CNc2cc(F)cc(Cl)c2)cn1.
What is the InChIKey of 3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The InChIKey is GJRQSNNXNHNQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-9(2)18-8-10(7-17-18)6-16-13-4-11(14)3-12(15)5-13/h3-5,7-9,16H,6H2,1-2H3.
What are the key properties of 3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline has a molecular weight of 267.74 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103818393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).