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

C15H26FN3 — CID 145318038

IUPAC2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene
SMILESC=C.CC1=CCC(N)=C(N(N)C(C)(C)C)C=C1CF
InChIInChI=1S/C13H22FN3.C2H4/c1-9-5-6-11(15)12(7-10(9)8-14)17(16)13(2,3)4;1-2/h5,7H,6,8,15-16H2,1-4H3;1-2H2
InChIKeyKAFMWPGLTZJZMO-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.18
Rot. Bonds2

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

2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene (PubChem CID 145318038) has the molecular formula C15H26FN3 and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene.

Molecular Properties

Compound Name2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene
PubChem CID145318038
Molecular FormulaC15H26FN3
Molecular Weight267.39 g/mol
Exact Mass267.21
IUPAC Name2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene
SMILESC=C.CC1=CCC(N)=C(N(N)C(C)(C)C)C=C1CF
InChIInChI=1S/C13H22FN3.C2H4/c1-9-5-6-11(15)12(7-10(9)8-14)17(16)13(2,3)4;1-2/h5,7H,6,8,15-16H2,1-4H3;1-2H2
InChIKeyKAFMWPGLTZJZMO-UHFFFAOYSA-N
XLogP3.18
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.18
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': '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
(6-Fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)hydrazine
CID 143119737
2-[Amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine
CID 145318039
2-[Amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine
CID 145318050
2-[Amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene
CID 145318049
1-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-(3-methylbut-2-en-2-yl)hydrazine
CID 143110869

Frequently Asked Questions

What is the IUPAC name of 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene?
The IUPAC name of 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene (CID 145318038) is 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene.
What is the SMILES notation for 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene?
The canonical SMILES for 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene is C=C.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;ethene?
The InChIKey is KAFMWPGLTZJZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3.C2H4/c1-9-5-6-11(15)12(7-10(9)8-14)17(16)13(2,3)4;1-2/h5,7H,6,8,15-16H2,1-4H3;1-2H2.
What are the key properties of 2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene?
2-[amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene has a molecular weight of 267.39 g/mol, XLogP of 3.18, 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;ethene is sourced from PubChem (CID 145318038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).