6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide

C12H18F2N2O — CID 166810562

IUPAC6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide
SMILESCN(CCC(C)(F)F)C(=O)C1=CC=CCC1N
InChIInChI=1S/C12H18F2N2O/c1-12(13,14)7-8-16(2)11(17)9-5-3-4-6-10(9)15/h3-5,10H,6-8,15H2,1-2H3
InChIKeyAPUUXFVBKLUVBO-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.70
Rot. Bonds4

About 6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide

6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 166810562) has the molecular formula C12H18F2N2O and a molecular weight of 244.28 g/mol. Its IUPAC name is 6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide
PubChem CID166810562
Molecular FormulaC12H18F2N2O
Molecular Weight244.28 g/mol
Exact Mass244.14
IUPAC Name6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide
SMILESCN(CCC(C)(F)F)C(=O)C1=CC=CCC1N
InChIInChI=1S/C12H18F2N2O/c1-12(13,14)7-8-16(2)11(17)9-5-3-4-6-10(9)15/h3-5,10H,6-8,15H2,1-2H3
InChIKeyAPUUXFVBKLUVBO-UHFFFAOYSA-N
XLogP1.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide (CID 166810562) is 6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide is CN(CCC(C)(F)F)C(=O)C1=CC=CCC1N.
What is the InChIKey of 6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is APUUXFVBKLUVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O/c1-12(13,14)7-8-16(2)11(17)9-5-3-4-6-10(9)15/h3-5,10H,6-8,15H2,1-2H3.
What are the key properties of 6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide?
6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 244.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 166810562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).