(1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine

C10H16F2N2O — CID 167244621

IUPAC(1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine
SMILESNCCCOC1C=CC(F)[C@@H](N)C=C1F
InChIInChI=1S/C10H16F2N2O/c11-7-2-3-10(15-5-1-4-13)8(12)6-9(7)14/h2-3,6-7,9-10H,1,4-5,13-14H2/t7?,9-,10?/m0/s1
InChIKeyAAQOOHGQUNBEBE-ZAJCDATESA-N
MW218.25 g/mol
LogP0.81
Rot. Bonds4

About (1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine

(1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine (PubChem CID 167244621) has the molecular formula C10H16F2N2O and a molecular weight of 218.25 g/mol. Its IUPAC name is (1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine.

Molecular Properties

Compound Name(1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine
PubChem CID167244621
Molecular FormulaC10H16F2N2O
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine
SMILESNCCCOC1C=CC(F)[C@@H](N)C=C1F
InChIInChI=1S/C10H16F2N2O/c11-7-2-3-10(15-5-1-4-13)8(12)6-9(7)14/h2-3,6-7,9-10H,1,4-5,13-14H2/t7?,9-,10?/m0/s1
InChIKeyAAQOOHGQUNBEBE-ZAJCDATESA-N
XLogP0.81
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine?
The IUPAC name of (1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine (CID 167244621) is (1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine.
What is the SMILES notation for (1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine?
The canonical SMILES for (1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine is NCCCOC1C=CC(F)[C@@H](N)C=C1F.
What is the InChIKey of (1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine?
The InChIKey is AAQOOHGQUNBEBE-ZAJCDATESA-N. The full InChI is InChI=1S/C10H16F2N2O/c11-7-2-3-10(15-5-1-4-13)8(12)6-9(7)14/h2-3,6-7,9-10H,1,4-5,13-14H2/t7?,9-,10?/m0/s1.
What are the key properties of (1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine?
(1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine has a molecular weight of 218.25 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(3-aminopropoxy)-3,7-difluorocyclohepta-2,5-dien-1-amine is sourced from PubChem (CID 167244621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).