(3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine

C9H18F2N4 — CID 145278413

IUPAC(3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine
SMILESCN(N)/C1=C(\N)C(F)(F)C(N)CCCC1
InChIInChI=1S/C9H18F2N4/c1-15(14)6-4-2-3-5-7(12)9(10,11)8(6)13/h7H,2-5,12-14H2,1H3/b8-6-
InChIKeyVVZRZCIXAZGXAM-VURMDHGXSA-N
MW220.27 g/mol
LogP0.50
Rot. Bonds1

About (3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine

(3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine (PubChem CID 145278413) has the molecular formula C9H18F2N4 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine.

Molecular Properties

Compound Name(3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine
PubChem CID145278413
Molecular FormulaC9H18F2N4
Molecular Weight220.27 g/mol
Exact Mass220.15
IUPAC Name(3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine
SMILESCN(N)/C1=C(\N)C(F)(F)C(N)CCCC1
InChIInChI=1S/C9H18F2N4/c1-15(14)6-4-2-3-5-7(12)9(10,11)8(6)13/h7H,2-5,12-14H2,1H3/b8-6-
InChIKeyVVZRZCIXAZGXAM-VURMDHGXSA-N
XLogP0.50
TPSA81.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine?
The IUPAC name of (3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine (CID 145278413) is (3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine.
What is the SMILES notation for (3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine?
The canonical SMILES for (3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine is CN(N)/C1=C(\N)C(F)(F)C(N)CCCC1.
What is the InChIKey of (3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine?
The InChIKey is VVZRZCIXAZGXAM-VURMDHGXSA-N. The full InChI is InChI=1S/C9H18F2N4/c1-15(14)6-4-2-3-5-7(12)9(10,11)8(6)13/h7H,2-5,12-14H2,1H3/b8-6-.
What are the key properties of (3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine?
(3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine has a molecular weight of 220.27 g/mol, XLogP of 0.50, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[amino(methyl)amino]-2,2-difluorocyclooct-3-ene-1,3-diamine is sourced from PubChem (CID 145278413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).