N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine

C16H22FN3O — CID 107457779

IUPACN-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(F)c(COc2c(C)nn(C)c2C)c1
InChIInChI=1S/C16H22FN3O/c1-5-18-9-13-6-7-15(17)14(8-13)10-21-16-11(2)19-20(4)12(16)3/h6-8,18H,5,9-10H2,1-4H3
InChIKeyRHKIXVPXAXSRNL-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.86
Rot. Bonds6

About N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine

N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine (PubChem CID 107457779) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine
PubChem CID107457779
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC NameN-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(F)c(COc2c(C)nn(C)c2C)c1
InChIInChI=1S/C16H22FN3O/c1-5-18-9-13-6-7-15(17)14(8-13)10-21-16-11(2)19-20(4)12(16)3/h6-8,18H,5,9-10H2,1-4H3
InChIKeyRHKIXVPXAXSRNL-UHFFFAOYSA-N
XLogP2.86
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine
CID 107457780
N-[[4-fluoro-3-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]ethanamine
CID 107457828
N-[[4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine
CID 107457958
N-[[3-[(4-ethylphenoxy)methyl]-4-fluorophenyl]methyl]ethanamine
CID 107457309
1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine
CID 102773751
N-[[3-[(3,5-dichlorophenoxy)methyl]-4-fluorophenyl]methyl]ethanamine
CID 107457585
N-[[3-[(3-chlorophenoxy)methyl]-4-fluorophenyl]methyl]ethanamine
CID 107457482
N-[[3-[(5-bromo-3-pyridinyl)oxymethyl]-4-fluorophenyl]methyl]ethanamine
CID 107457738
N-[[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]methyl]ethanamine
CID 107686817
N-[[4-fluoro-3-(imidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 107456470
N-[[3-(butoxymethyl)-4-fluorophenyl]methyl]ethanamine
CID 107457168
N-[[3,5-difluoro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 79882490

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine (CID 107457779) is N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine is CCNCc1ccc(F)c(COc2c(C)nn(C)c2C)c1.
What is the InChIKey of N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine?
The InChIKey is RHKIXVPXAXSRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-5-18-9-13-6-7-15(17)14(8-13)10-21-16-11(2)19-20(4)12(16)3/h6-8,18H,5,9-10H2,1-4H3.
What are the key properties of N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine?
N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine has a molecular weight of 291.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 107457779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).