2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine

C12H13F2N3O — CID 162788173

IUPAC2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine
SMILESNCCOc1cnn(Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C12H13F2N3O/c13-11-2-1-9(5-12(11)14)7-17-8-10(6-16-17)18-4-3-15/h1-2,5-6,8H,3-4,7,15H2
InChIKeyFDKNRWVUBAWYEV-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.55
Rot. Bonds5

About 2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine

2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine (PubChem CID 162788173) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine
PubChem CID162788173
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine
SMILESNCCOc1cnn(Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C12H13F2N3O/c13-11-2-1-9(5-12(11)14)7-17-8-10(6-16-17)18-4-3-15/h1-2,5-6,8H,3-4,7,15H2
InChIKeyFDKNRWVUBAWYEV-UHFFFAOYSA-N
XLogP1.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]oxyethanamine;hydrochloride
CID 164576523
[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methanamine
CID 82929588
1-[(3,4-difluorophenyl)methyl]-4-iodopyrazole
CID 78997583
1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-amine
CID 75357825
[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82924780
[5-[(4-chloropyrazol-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878770
2-(1-pentylpyrazol-4-yl)oxyethanamine
CID 164576517
1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90106021
N-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 82930291
N-[4-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]oxyethyl]phenyl]acetamide
CID 167974623
5-(2-aminoethoxy)-2-[(3-fluorophenyl)methyl]pyridazin-3-one
CID 103222846
1-[(3,4-difluorophenyl)methyl]-3-iodo-1,2,4-triazole
CID 82935002

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine (CID 162788173) is 2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine is NCCOc1cnn(Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine?
The InChIKey is FDKNRWVUBAWYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c13-11-2-1-9(5-12(11)14)7-17-8-10(6-16-17)18-4-3-15/h1-2,5-6,8H,3-4,7,15H2.
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine?
2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine has a molecular weight of 253.25 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]oxyethanamine is sourced from PubChem (CID 162788173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).