[4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine

C15H14F2N4O2 — CID 171422811

IUPAC[4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine
SMILESCOc1cc2nnn(-c3cc(F)c(CN)cc3F)c2cc1OC
InChIInChI=1S/C15H14F2N4O2/c1-22-14-5-11-13(6-15(14)23-2)21(20-19-11)12-4-9(16)8(7-18)3-10(12)17/h3-6H,7,18H2,1-2H3
InChIKeyMSMLPFFQRVSJKX-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.17
Rot. Bonds4

About [4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine

[4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine (PubChem CID 171422811) has the molecular formula C15H14F2N4O2 and a molecular weight of 320.30 g/mol. Its IUPAC name is [4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine
PubChem CID171422811
Molecular FormulaC15H14F2N4O2
Molecular Weight320.30 g/mol
Exact Mass320.11
IUPAC Name[4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine
SMILESCOc1cc2nnn(-c3cc(F)c(CN)cc3F)c2cc1OC
InChIInChI=1S/C15H14F2N4O2/c1-22-14-5-11-13(6-15(14)23-2)21(20-19-11)12-4-9(16)8(7-18)3-10(12)17/h3-6H,7,18H2,1-2H3
InChIKeyMSMLPFFQRVSJKX-UHFFFAOYSA-N
XLogP2.17
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine?
The IUPAC name of [4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine (CID 171422811) is [4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine.
What is the SMILES notation for [4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine?
The canonical SMILES for [4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine is COc1cc2nnn(-c3cc(F)c(CN)cc3F)c2cc1OC.
What is the InChIKey of [4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine?
The InChIKey is MSMLPFFQRVSJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O2/c1-22-14-5-11-13(6-15(14)23-2)21(20-19-11)12-4-9(16)8(7-18)3-10(12)17/h3-6H,7,18H2,1-2H3.
What are the key properties of [4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine?
[4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine has a molecular weight of 320.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine is sourced from PubChem (CID 171422811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).