4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline

C11H11ClFN3 — CID 82866817

IUPAC4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
SMILESCn1ccc(CNc2ccc(Cl)cc2F)n1
InChIInChI=1S/C11H11ClFN3/c1-16-5-4-9(15-16)7-14-11-3-2-8(12)6-10(11)13/h2-6,14H,7H2,1H3
InChIKeyHEPRJYZETLJRPS-UHFFFAOYSA-N
MW239.68 g/mol
LogP2.82
Rot. Bonds3

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

4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline (PubChem CID 82866817) has the molecular formula C11H11ClFN3 and a molecular weight of 239.68 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
PubChem CID82866817
Molecular FormulaC11H11ClFN3
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC Name4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
SMILESCn1ccc(CNc2ccc(Cl)cc2F)n1
InChIInChI=1S/C11H11ClFN3/c1-16-5-4-9(15-16)7-14-11-3-2-8(12)6-10(11)13/h2-6,14H,7H2,1H3
InChIKeyHEPRJYZETLJRPS-UHFFFAOYSA-N
XLogP2.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline (CID 82866817) is 4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline is Cn1ccc(CNc2ccc(Cl)cc2F)n1.
What is the InChIKey of 4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The InChIKey is HEPRJYZETLJRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3/c1-16-5-4-9(15-16)7-14-11-3-2-8(12)6-10(11)13/h2-6,14H,7H2,1H3.
What are the key properties of 4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline?
4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline has a molecular weight of 239.68 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 82866817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).