(3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide

C12H17F2NO — CID 172595559

IUPAC(3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide
SMILESCCCN(CC)C(=O)C1=C(F)[C@@H](F)CC=C1
InChIInChI=1S/C12H17F2NO/c1-3-8-15(4-2)12(16)9-6-5-7-10(13)11(9)14/h5-6,10H,3-4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyIMZGXJVHUYERLK-JTQLQIEISA-N
MW229.27 g/mol
LogP2.77
Rot. Bonds4

About (3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide

(3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 172595559) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is (3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide
PubChem CID172595559
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name(3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide
SMILESCCCN(CC)C(=O)C1=C(F)[C@@H](F)CC=C1
InChIInChI=1S/C12H17F2NO/c1-3-8-15(4-2)12(16)9-6-5-7-10(13)11(9)14/h5-6,10H,3-4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyIMZGXJVHUYERLK-JTQLQIEISA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide (CID 172595559) is (3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide is CCCN(CC)C(=O)C1=C(F)[C@@H](F)CC=C1.
What is the InChIKey of (3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is IMZGXJVHUYERLK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17F2NO/c1-3-8-15(4-2)12(16)9-6-5-7-10(13)11(9)14/h5-6,10H,3-4,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide?
(3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 229.27 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-2,3-difluoro-N-propylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 172595559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).