N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine

C15H19FIN3 — CID 107456580

IUPACN-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(F)c(Cn2cc(I)cn2)c1
InChIInChI=1S/C15H19FIN3/c1-15(2,3)18-7-11-4-5-14(16)12(6-11)9-20-10-13(17)8-19-20/h4-6,8,10,18H,7,9H2,1-3H3
InChIKeyBLEMFUZMSQSUAR-UHFFFAOYSA-N
MW387.24 g/mol
LogP3.56
Rot. Bonds4

About N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine

N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 107456580) has the molecular formula C15H19FIN3 and a molecular weight of 387.24 g/mol. Its IUPAC name is N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID107456580
Molecular FormulaC15H19FIN3
Molecular Weight387.24 g/mol
Exact Mass387.06
IUPAC NameN-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(F)c(Cn2cc(I)cn2)c1
InChIInChI=1S/C15H19FIN3/c1-15(2,3)18-7-11-4-5-14(16)12(6-11)9-20-10-13(17)8-19-20/h4-6,8,10,18H,7,9H2,1-3H3
InChIKeyBLEMFUZMSQSUAR-UHFFFAOYSA-N
XLogP3.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 107456506
1-[(3,4-difluorophenyl)methyl]-4-iodopyrazole
CID 78997583
N-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 107454016
1-[(2-fluoro-4-methoxyphenyl)methyl]-4-iodopyrazole
CID 102878282
N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114854706
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 103050335
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
CID 103050378
N-[[4-fluoro-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 107454402
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 103050327
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66405391
4-iodo-1-[(4-methylphenyl)methyl]pyrazole
CID 15942918
1-[(2-bromo-5-fluorophenyl)methyl]-4-iodopyrazole
CID 78997457

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine (CID 107456580) is N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(F)c(Cn2cc(I)cn2)c1.
What is the InChIKey of N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is BLEMFUZMSQSUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FIN3/c1-15(2,3)18-7-11-4-5-14(16)12(6-11)9-20-10-13(17)8-19-20/h4-6,8,10,18H,7,9H2,1-3H3.
What are the key properties of N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine?
N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 387.24 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107456580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).