(2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid

C10H14F2N2O2 — CID 155280857

IUPAC(2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid
SMILESC=C(C)C(F)(F)C(=C)/C=C(/C(=O)O)N(C)N
InChIInChI=1S/C10H14F2N2O2/c1-6(2)10(11,12)7(3)5-8(9(15)16)14(4)13/h5H,1,3,13H2,2,4H3,(H,15,16)/b8-5-
InChIKeyOMGGIZALAVWZJP-YVMONPNESA-N
MW232.23 g/mol
LogP1.53
Rot. Bonds5

About (2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid

(2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid (PubChem CID 155280857) has the molecular formula C10H14F2N2O2 and a molecular weight of 232.23 g/mol. Its IUPAC name is (2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid
PubChem CID155280857
Molecular FormulaC10H14F2N2O2
Molecular Weight232.23 g/mol
Exact Mass232.10
IUPAC Name(2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid
SMILESC=C(C)C(F)(F)C(=C)/C=C(/C(=O)O)N(C)N
InChIInChI=1S/C10H14F2N2O2/c1-6(2)10(11,12)7(3)5-8(9(15)16)14(4)13/h5H,1,3,13H2,2,4H3,(H,15,16)/b8-5-
InChIKeyOMGGIZALAVWZJP-YVMONPNESA-N
XLogP1.53
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid?
The IUPAC name of (2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid (CID 155280857) is (2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid.
What is the SMILES notation for (2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid?
The canonical SMILES for (2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid is C=C(C)C(F)(F)C(=C)/C=C(/C(=O)O)N(C)N.
What is the InChIKey of (2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid?
The InChIKey is OMGGIZALAVWZJP-YVMONPNESA-N. The full InChI is InChI=1S/C10H14F2N2O2/c1-6(2)10(11,12)7(3)5-8(9(15)16)14(4)13/h5H,1,3,13H2,2,4H3,(H,15,16)/b8-5-.
What are the key properties of (2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid?
(2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid has a molecular weight of 232.23 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid is sourced from PubChem (CID 155280857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).