1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine

C12H13F2N3O — CID 43662427

IUPAC1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine
SMILESFC(F)Oc1ccccc1CNCc1ccn[nH]1
InChIInChI=1S/C12H13F2N3O/c13-12(14)18-11-4-2-1-3-9(11)7-15-8-10-5-6-16-17-10/h1-6,12,15H,7-8H2,(H,16,17)
InChIKeyXJIVTNLPWUQGJR-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.30
Rot. Bonds6

About 1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine

1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine (PubChem CID 43662427) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine
PubChem CID43662427
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine
SMILESFC(F)Oc1ccccc1CNCc1ccn[nH]1
InChIInChI=1S/C12H13F2N3O/c13-12(14)18-11-4-2-1-3-9(11)7-15-8-10-5-6-16-17-10/h1-6,12,15H,7-8H2,(H,16,17)
InChIKeyXJIVTNLPWUQGJR-UHFFFAOYSA-N
XLogP2.30
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 2805464
CID 2805464
CID 599984
CID 599984
CID 2736766
CID 2736766
CID 117209918
CID 117209918
CID 117615952
CID 117615952
CID 117666015
CID 117666015
CID 118864337
CID 118864337
CID 121342334
CID 121342334
CID 142601323
CID 142601323
CID 2736764
CID 2736764
CID 44362150
CID 44362150
CID 118864325
CID 118864325

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine (CID 43662427) is 1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine is FC(F)Oc1ccccc1CNCc1ccn[nH]1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine?
The InChIKey is XJIVTNLPWUQGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c13-12(14)18-11-4-2-1-3-9(11)7-15-8-10-5-6-16-17-10/h1-6,12,15H,7-8H2,(H,16,17).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine?
1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine has a molecular weight of 253.25 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine is sourced from PubChem (CID 43662427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).