(1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine

C12H23F2N3 — CID 146507553

IUPAC(1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine
SMILESCC1CC/C(N(N)C(C)C)=C(/N)C(F)(F)CC1
InChIInChI=1S/C12H23F2N3/c1-8(2)17(16)10-5-4-9(3)6-7-12(13,14)11(10)15/h8-9H,4-7,15-16H2,1-3H3/b11-10-
InChIKeyXMJBZKOBIUWEMC-KHPPLWFESA-N
MW247.33 g/mol
LogP2.59
Rot. Bonds2

About (1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine

(1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine (PubChem CID 146507553) has the molecular formula C12H23F2N3 and a molecular weight of 247.33 g/mol. Its IUPAC name is (1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine.

Molecular Properties

Compound Name(1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine
PubChem CID146507553
Molecular FormulaC12H23F2N3
Molecular Weight247.33 g/mol
Exact Mass247.19
IUPAC Name(1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine
SMILESCC1CC/C(N(N)C(C)C)=C(/N)C(F)(F)CC1
InChIInChI=1S/C12H23F2N3/c1-8(2)17(16)10-5-4-9(3)6-7-12(13,14)11(10)15/h8-9H,4-7,15-16H2,1-3H3/b11-10-
InChIKeyXMJBZKOBIUWEMC-KHPPLWFESA-N
XLogP2.59
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine?
The IUPAC name of (1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine (CID 146507553) is (1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine.
What is the SMILES notation for (1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine?
The canonical SMILES for (1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine is CC1CC/C(N(N)C(C)C)=C(/N)C(F)(F)CC1.
What is the InChIKey of (1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine?
The InChIKey is XMJBZKOBIUWEMC-KHPPLWFESA-N. The full InChI is InChI=1S/C12H23F2N3/c1-8(2)17(16)10-5-4-9(3)6-7-12(13,14)11(10)15/h8-9H,4-7,15-16H2,1-3H3/b11-10-.
What are the key properties of (1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine?
(1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine has a molecular weight of 247.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[amino(propan-2-yl)amino]-8,8-difluoro-5-methylcycloocten-1-amine is sourced from PubChem (CID 146507553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).