1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine

C14H17F2N3O2 — CID 60999901

IUPAC1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine
SMILESCCOc1cc(CNCc2cn[nH]c2)ccc1OC(F)F
InChIInChI=1S/C14H17F2N3O2/c1-2-20-13-5-10(3-4-12(13)21-14(15)16)6-17-7-11-8-18-19-9-11/h3-5,8-9,14,17H,2,6-7H2,1H3,(H,18,19)
InChIKeyXHGJZKANCOAQEG-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.70
Rot. Bonds8

About 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine

1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine (PubChem CID 60999901) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine
PubChem CID60999901
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine
SMILESCCOc1cc(CNCc2cn[nH]c2)ccc1OC(F)F
InChIInChI=1S/C14H17F2N3O2/c1-2-20-13-5-10(3-4-12(13)21-14(15)16)6-17-7-11-8-18-19-9-11/h3-5,8-9,14,17H,2,6-7H2,1H3,(H,18,19)
InChIKeyXHGJZKANCOAQEG-UHFFFAOYSA-N
XLogP2.70
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine?
The IUPAC name of 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine (CID 60999901) is 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine?
The canonical SMILES for 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine is CCOc1cc(CNCc2cn[nH]c2)ccc1OC(F)F.
What is the InChIKey of 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine?
The InChIKey is XHGJZKANCOAQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-2-20-13-5-10(3-4-12(13)21-14(15)16)6-17-7-11-8-18-19-9-11/h3-5,8-9,14,17H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine?
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine has a molecular weight of 297.31 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine is sourced from PubChem (CID 60999901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).