3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine

C9H13FN2 — CID 143497881

IUPAC3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine
SMILESCC1C=CC(NF)=CC(CN)=C1
InChIInChI=1S/C9H13FN2/c1-7-2-3-9(12-10)5-8(4-7)6-11/h2-5,7,12H,6,11H2,1H3
InChIKeyBMBKMPVBGMOBQX-UHFFFAOYSA-N
MW168.21 g/mol
LogP1.44
Rot. Bonds2

About 3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine

3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine (PubChem CID 143497881) has the molecular formula C9H13FN2 and a molecular weight of 168.21 g/mol. Its IUPAC name is 3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine
PubChem CID143497881
Molecular FormulaC9H13FN2
Molecular Weight168.21 g/mol
Exact Mass168.11
IUPAC Name3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine
SMILESCC1C=CC(NF)=CC(CN)=C1
InChIInChI=1S/C9H13FN2/c1-7-2-3-9(12-10)5-8(4-7)6-11/h2-5,7,12H,6,11H2,1H3
InChIKeyBMBKMPVBGMOBQX-UHFFFAOYSA-N
XLogP1.44
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine (CID 143497881) is 3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine is CC1C=CC(NF)=CC(CN)=C1.
What is the InChIKey of 3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is BMBKMPVBGMOBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2/c1-7-2-3-9(12-10)5-8(4-7)6-11/h2-5,7,12H,6,11H2,1H3.
What are the key properties of 3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine?
3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 168.21 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-fluoro-5-methylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 143497881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).