N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide

C16H21F2NO — CID 171777847

IUPACN-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide
SMILESO=C(CC1CC(F)(F)C1)N[C@@H](C1=CCCC=C1)C1CC1
InChIInChI=1S/C16H21F2NO/c17-16(18)9-11(10-16)8-14(20)19-15(13-6-7-13)12-4-2-1-3-5-12/h2,4-5,11,13,15H,1,3,6-10H2,(H,19,20)/t15-/m0/s1
InChIKeyYIIRIYQLPPJXFJ-HNNXBMFYSA-N
MW281.35 g/mol
LogP3.59
Rot. Bonds5

About N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide

N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide (PubChem CID 171777847) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

Compound NameN-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide
PubChem CID171777847
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC NameN-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide
SMILESO=C(CC1CC(F)(F)C1)N[C@@H](C1=CCCC=C1)C1CC1
InChIInChI=1S/C16H21F2NO/c17-16(18)9-11(10-16)8-14(20)19-15(13-6-7-13)12-4-2-1-3-5-12/h2,4-5,11,13,15H,1,3,6-10H2,(H,19,20)/t15-/m0/s1
InChIKeyYIIRIYQLPPJXFJ-HNNXBMFYSA-N
XLogP3.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide?
The IUPAC name of N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide (CID 171777847) is N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide.
What is the SMILES notation for N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide?
The canonical SMILES for N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide is O=C(CC1CC(F)(F)C1)N[C@@H](C1=CCCC=C1)C1CC1.
What is the InChIKey of N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide?
The InChIKey is YIIRIYQLPPJXFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21F2NO/c17-16(18)9-11(10-16)8-14(20)19-15(13-6-7-13)12-4-2-1-3-5-12/h2,4-5,11,13,15H,1,3,6-10H2,(H,19,20)/t15-/m0/s1.
What are the key properties of N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide?
N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide has a molecular weight of 281.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclohexa-1,5-dien-1-yl(cyclopropyl)methyl]-2-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 171777847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).