2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine

C13H22FN3 — CID 145318039

IUPAC2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine
SMILESCC1=CCC(N)=C(N(N)C(C)(C)C)C=C1CF
InChIInChI=1S/C13H22FN3/c1-9-5-6-11(15)12(7-10(9)8-14)17(16)13(2,3)4/h5,7H,6,8,15-16H2,1-4H3
InChIKeyFHVOOIIMONDENA-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.38
Rot. Bonds2

About 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine

2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine (PubChem CID 145318039) has the molecular formula C13H22FN3 and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine
PubChem CID145318039
Molecular FormulaC13H22FN3
Molecular Weight239.34 g/mol
Exact Mass239.18
IUPAC Name2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine
SMILESCC1=CCC(N)=C(N(N)C(C)(C)C)C=C1CF
InChIInChI=1S/C13H22FN3/c1-9-5-6-11(15)12(7-10(9)8-14)17(16)13(2,3)4/h5,7H,6,8,15-16H2,1-4H3
InChIKeyFHVOOIIMONDENA-UHFFFAOYSA-N
XLogP2.38
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.38
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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Related Compounds

1-(4-Fluorocyclohepta-1,3,6-trien-1-yl)-1-(3-methylhexa-2,4-dien-2-yl)hydrazine
CID 123829658
2-[Amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine
CID 145318050
2-[Amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene
CID 145318038
2-[Amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene
CID 145318049

Frequently Asked Questions

What is the IUPAC name of 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine?
The IUPAC name of 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine (CID 145318039) is 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine is CC1=CCC(N)=C(N(N)C(C)(C)C)C=C1CF.
What is the InChIKey of 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine?
The InChIKey is FHVOOIIMONDENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3/c1-9-5-6-11(15)12(7-10(9)8-14)17(16)13(2,3)4/h5,7H,6,8,15-16H2,1-4H3.
What are the key properties of 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine?
2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine has a molecular weight of 239.34 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 145318039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).