5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine

C12H14F3N3 — CID 155072852

IUPAC5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine
SMILESCNC1=C(F)CC(c2cnn(C)c2)C(C(F)F)=C1
InChIInChI=1S/C12H14F3N3/c1-16-11-4-9(12(14)15)8(3-10(11)13)7-5-17-18(2)6-7/h4-6,8,12,16H,3H2,1-2H3
InChIKeyNVCZNYDJJRIEFW-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.50
Rot. Bonds3

About 5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine

5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine (PubChem CID 155072852) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine
PubChem CID155072852
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine
SMILESCNC1=C(F)CC(c2cnn(C)c2)C(C(F)F)=C1
InChIInChI=1S/C12H14F3N3/c1-16-11-4-9(12(14)15)8(3-10(11)13)7-5-17-18(2)6-7/h4-6,8,12,16H,3H2,1-2H3
InChIKeyNVCZNYDJJRIEFW-UHFFFAOYSA-N
XLogP2.50
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine (CID 155072852) is 5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine is CNC1=C(F)CC(c2cnn(C)c2)C(C(F)F)=C1.
What is the InChIKey of 5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine?
The InChIKey is NVCZNYDJJRIEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-16-11-4-9(12(14)15)8(3-10(11)13)7-5-17-18(2)6-7/h4-6,8,12,16H,3H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine?
5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine has a molecular weight of 257.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 155072852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).