N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide

C14H13F2NO — CID 169452053

IUPACN-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide
SMILESC#Cc1c(C)cccc1C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C14H13F2NO/c1-3-11-9(2)5-4-6-12(11)13(18)17-10-7-14(15,16)8-10/h1,4-6,10H,7-8H2,2H3,(H,17,18)
InChIKeyOHKCJJGUHXPBEB-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.50
Rot. Bonds2

About N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide

N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide (PubChem CID 169452053) has the molecular formula C14H13F2NO and a molecular weight of 249.26 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide
PubChem CID169452053
Molecular FormulaC14H13F2NO
Molecular Weight249.26 g/mol
Exact Mass249.10
IUPAC NameN-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide
SMILESC#Cc1c(C)cccc1C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C14H13F2NO/c1-3-11-9(2)5-4-6-12(11)13(18)17-10-7-14(15,16)8-10/h1,4-6,10H,7-8H2,2H3,(H,17,18)
InChIKeyOHKCJJGUHXPBEB-UHFFFAOYSA-N
XLogP2.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethynyl-N,N,3-trimethylbenzamide
CID 169452057
N-cyclobutyl-2-fluoro-3-methylbenzamide
CID 80712137
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N-(azetidin-3-yl)-2-fluoro-3-methylbenzamide
CID 81477193
N-cycloheptyl-2-fluoro-3-methylbenzamide
CID 80719060
4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 103790909
N-cyclopropyl-2-methylbenzamide;hydrochloride
CID 162767207
N-(3,3-difluorocyclobutyl)-1-methylpyrrole-2-carboxamide
CID 126791351
N-cyclopent-3-en-1-yl-2-hydroxy-3-methylbenzamide
CID 115696804
N-cyclobutyl-2-hydroxy-3-methylbenzamide
CID 62416564
5-bromo-N-(3,3-difluorocyclobutyl)-2-fluorobenzamide
CID 155293429
2-fluoro-3-methyl-N-piperidin-4-ylbenzamide
CID 81459818

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide (CID 169452053) is N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide is C#Cc1c(C)cccc1C(=O)NC1CC(F)(F)C1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide?
The InChIKey is OHKCJJGUHXPBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO/c1-3-11-9(2)5-4-6-12(11)13(18)17-10-7-14(15,16)8-10/h1,4-6,10H,7-8H2,2H3,(H,17,18).
What are the key properties of N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide?
N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide has a molecular weight of 249.26 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide is sourced from PubChem (CID 169452053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).