3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline

C12H14FN3O — CID 102999336

IUPAC3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
SMILESCn1cc(CCOc2ccc(N)cc2F)cn1
InChIInChI=1S/C12H14FN3O/c1-16-8-9(7-15-16)4-5-17-12-3-2-10(14)6-11(12)13/h2-3,6-8H,4-5,14H2,1H3
InChIKeySQFANVAAMCIJKR-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.76
Rot. Bonds4

About 3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline

3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline (PubChem CID 102999336) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
PubChem CID102999336
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
SMILESCn1cc(CCOc2ccc(N)cc2F)cn1
InChIInChI=1S/C12H14FN3O/c1-16-8-9(7-15-16)4-5-17-12-3-2-10(14)6-11(12)13/h2-3,6-8H,4-5,14H2,1H3
InChIKeySQFANVAAMCIJKR-UHFFFAOYSA-N
XLogP1.76
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonamide
CID 103003957
(1R)-1-[3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanamine
CID 102999976
5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999396
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzenecarboximidamide
CID 107666557
5-bromo-2-fluoro-3-[2-(1-methylpyrazol-4-yl)ethoxy]pyridine
CID 167971668
3-fluoro-4-(1-methylpyrazol-4-yl)oxyaniline
CID 116792351
[3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999868
3,5-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999366
4-[2-(4-fluoro-3-methylphenoxy)ethyl]-1-methylpyrazole
CID 103792119
[3-ethoxy-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999274
[4-[2-(1-methylpyrazol-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]methanol
CID 103003528
3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19626971

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline?
The IUPAC name of 3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline (CID 102999336) is 3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline.
What is the SMILES notation for 3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline?
The canonical SMILES for 3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline is Cn1cc(CCOc2ccc(N)cc2F)cn1.
What is the InChIKey of 3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline?
The InChIKey is SQFANVAAMCIJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-16-8-9(7-15-16)4-5-17-12-3-2-10(14)6-11(12)13/h2-3,6-8H,4-5,14H2,1H3.
What are the key properties of 3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline?
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline has a molecular weight of 235.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline is sourced from PubChem (CID 102999336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).