N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide

C12H16F3NO — CID 171777665

IUPACN-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide
SMILESC[C@@H](NC(=O)CCC(F)(F)F)C1=CCCC=C1
InChIInChI=1S/C12H16F3NO/c1-9(10-5-3-2-4-6-10)16-11(17)7-8-12(13,14)15/h3,5-6,9H,2,4,7-8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyHMRFNIFQHHSKST-SECBINFHSA-N
MW247.26 g/mol
LogP3.11
Rot. Bonds4

About N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide

N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide (PubChem CID 171777665) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide
PubChem CID171777665
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide
SMILESC[C@@H](NC(=O)CCC(F)(F)F)C1=CCCC=C1
InChIInChI=1S/C12H16F3NO/c1-9(10-5-3-2-4-6-10)16-11(17)7-8-12(13,14)15/h3,5-6,9H,2,4,7-8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyHMRFNIFQHHSKST-SECBINFHSA-N
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide (CID 171777665) is N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide is C[C@@H](NC(=O)CCC(F)(F)F)C1=CCCC=C1.
What is the InChIKey of N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide?
The InChIKey is HMRFNIFQHHSKST-SECBINFHSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-9(10-5-3-2-4-6-10)16-11(17)7-8-12(13,14)15/h3,5-6,9H,2,4,7-8H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide?
N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide has a molecular weight of 247.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 171777665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).