fluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate

C12H23FN2O2 — CID 59736329

IUPACfluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCF)CC(C)(CN)C1
InChIInChI=1S/C12H23FN2O2/c1-11(2)4-9(15-10(16)17-8-13)5-12(3,6-11)7-14/h9H,4-8,14H2,1-3H3,(H,15,16)
InChIKeyVGEVXRJTBYQWFD-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.18
Rot. Bonds3

About fluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate

fluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 59736329) has the molecular formula C12H23FN2O2 and a molecular weight of 246.33 g/mol. Its IUPAC name is fluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Namefluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID59736329
Molecular FormulaC12H23FN2O2
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Namefluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCF)CC(C)(CN)C1
InChIInChI=1S/C12H23FN2O2/c1-11(2)4-9(15-10(16)17-8-13)5-12(3,6-11)7-14/h9H,4-8,14H2,1-3H3,(H,15,16)
InChIKeyVGEVXRJTBYQWFD-UHFFFAOYSA-N
XLogP2.18
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of fluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of fluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate (CID 59736329) is fluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for fluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for fluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate is CC1(C)CC(NC(=O)OCF)CC(C)(CN)C1.
What is the InChIKey of fluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is VGEVXRJTBYQWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O2/c1-11(2)4-9(15-10(16)17-8-13)5-12(3,6-11)7-14/h9H,4-8,14H2,1-3H3,(H,15,16).
What are the key properties of fluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
fluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 246.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 59736329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).