N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine

C16H20FN3O — CID 167790675

IUPACN-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCc1cccc(CNC[C@H]2CCO[C@@H]2c2cn[nH]c2)c1F
InChIInChI=1S/C16H20FN3O/c1-11-3-2-4-12(15(11)17)7-18-8-13-5-6-21-16(13)14-9-19-20-10-14/h2-4,9-10,13,16,18H,5-8H2,1H3,(H,19,20)/t13-,16+/m1/s1
InChIKeyARYASHKKYNMJCW-CJNGLKHVSA-N
MW289.35 g/mol
LogP2.72
Rot. Bonds5

About N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine

N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 167790675) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID167790675
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC NameN-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCc1cccc(CNC[C@H]2CCO[C@@H]2c2cn[nH]c2)c1F
InChIInChI=1S/C16H20FN3O/c1-11-3-2-4-12(15(11)17)7-18-8-13-5-6-21-16(13)14-9-19-20-10-14/h2-4,9-10,13,16,18H,5-8H2,1H3,(H,19,20)/t13-,16+/m1/s1
InChIKeyARYASHKKYNMJCW-CJNGLKHVSA-N
XLogP2.72
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine (CID 167790675) is N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine is Cc1cccc(CNC[C@H]2CCO[C@@H]2c2cn[nH]c2)c1F.
What is the InChIKey of N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is ARYASHKKYNMJCW-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-11-3-2-4-12(15(11)17)7-18-8-13-5-6-21-16(13)14-9-19-20-10-14/h2-4,9-10,13,16,18H,5-8H2,1H3,(H,19,20)/t13-,16+/m1/s1.
What are the key properties of N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine?
N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 289.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 167790675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).