N-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide

C12H17F3N2O — CID 162578641

IUPACN-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide
SMILESCC1C=C(CN)C=CCCC1NC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-8-6-9(7-16)4-2-3-5-10(8)17-11(18)12(13,14)15/h2,4,6,8,10H,3,5,7,16H2,1H3,(H,17,18)
InChIKeyIYCPRGHZMMNZLJ-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.90
Rot. Bonds2

About N-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide

N-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide (PubChem CID 162578641) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide
PubChem CID162578641
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC NameN-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide
SMILESCC1C=C(CN)C=CCCC1NC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-8-6-9(7-16)4-2-3-5-10(8)17-11(18)12(13,14)15/h2,4,6,8,10H,3,5,7,16H2,1H3,(H,17,18)
InChIKeyIYCPRGHZMMNZLJ-UHFFFAOYSA-N
XLogP1.90
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide (CID 162578641) is N-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide is CC1C=C(CN)C=CCCC1NC(=O)C(F)(F)F.
What is the InChIKey of N-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide?
The InChIKey is IYCPRGHZMMNZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-8-6-9(7-16)4-2-3-5-10(8)17-11(18)12(13,14)15/h2,4,6,8,10H,3,5,7,16H2,1H3,(H,17,18).
What are the key properties of N-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide?
N-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide has a molecular weight of 262.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-2-methylcycloocta-3,5-dien-1-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162578641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).