N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide

C14H20FNO — CID 142308885

IUPACN-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide
SMILESCC(C)C1=CCC=C(C(=O)N(C)CCF)C=C1
InChIInChI=1S/C14H20FNO/c1-11(2)12-5-4-6-13(8-7-12)14(17)16(3)10-9-15/h5-8,11H,4,9-10H2,1-3H3
InChIKeyPYNSYMDYRBBFJW-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.88
Rot. Bonds4

About N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide

N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 142308885) has the molecular formula C14H20FNO and a molecular weight of 237.32 g/mol. Its IUPAC name is N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide
PubChem CID142308885
Molecular FormulaC14H20FNO
Molecular Weight237.32 g/mol
Exact Mass237.15
IUPAC NameN-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide
SMILESCC(C)C1=CCC=C(C(=O)N(C)CCF)C=C1
InChIInChI=1S/C14H20FNO/c1-11(2)12-5-4-6-13(8-7-12)14(17)16(3)10-9-15/h5-8,11H,4,9-10H2,1-3H3
InChIKeyPYNSYMDYRBBFJW-UHFFFAOYSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide (CID 142308885) is N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide is CC(C)C1=CCC=C(C(=O)N(C)CCF)C=C1.
What is the InChIKey of N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is PYNSYMDYRBBFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO/c1-11(2)12-5-4-6-13(8-7-12)14(17)16(3)10-9-15/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide?
N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 237.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 142308885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).