(2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one

C14H15F2NO — CID 86674929

IUPAC(2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one
SMILESCN(C)/C=C1\C(=O)CCC1c1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2NO/c1-17(2)8-11-10(4-6-14(11)18)9-3-5-12(15)13(16)7-9/h3,5,7-8,10H,4,6H2,1-2H3/b11-8-
InChIKeyWGOMBUKYXDPRJR-FLIBITNWSA-N
MW251.28 g/mol
LogP2.86
Rot. Bonds2

About (2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one

(2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one (PubChem CID 86674929) has the molecular formula C14H15F2NO and a molecular weight of 251.28 g/mol. Its IUPAC name is (2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one.

Molecular Properties

Compound Name(2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one
PubChem CID86674929
Molecular FormulaC14H15F2NO
Molecular Weight251.28 g/mol
Exact Mass251.11
IUPAC Name(2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one
SMILESCN(C)/C=C1\C(=O)CCC1c1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2NO/c1-17(2)8-11-10(4-6-14(11)18)9-3-5-12(15)13(16)7-9/h3,5,7-8,10H,4,6H2,1-2H3/b11-8-
InChIKeyWGOMBUKYXDPRJR-FLIBITNWSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-difluorophenyl)-1-methylpyrrolidine-2,5-dione
CID 70971674
(3S)-3-(3,4-difluorophenyl)cyclopentan-1-one
CID 95375871
1,2-difluoro-4-(2-methylidenecyclopropyl)benzene
CID 123284155
4-(3,4-difluorophenyl)azetidin-2-one
CID 64665569
4-cyclopropyl-1,2-difluorobenzene;formic acid
CID 144529056
4-(3,4-difluorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 59180241
(4S)-4-(3,4-difluorophenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872201
2-(4-fluoro-3-methylphenyl)cyclohexan-1-one
CID 21082585
ethyl 6-(3,4-difluorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 59180205
4-cyclopropyl-1,2-difluorobenzene;ethyl formate
CID 145194546
cis-(1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carbaldehyde
CID 95994342
(1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane
CID 58503511

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one?
The IUPAC name of (2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one (CID 86674929) is (2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one.
What is the SMILES notation for (2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one?
The canonical SMILES for (2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one is CN(C)/C=C1\C(=O)CCC1c1ccc(F)c(F)c1.
What is the InChIKey of (2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one?
The InChIKey is WGOMBUKYXDPRJR-FLIBITNWSA-N. The full InChI is InChI=1S/C14H15F2NO/c1-17(2)8-11-10(4-6-14(11)18)9-3-5-12(15)13(16)7-9/h3,5,7-8,10H,4,6H2,1-2H3/b11-8-.
What are the key properties of (2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one?
(2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one has a molecular weight of 251.28 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(3,4-difluorophenyl)-2-(dimethylaminomethylidene)cyclopentan-1-one is sourced from PubChem (CID 86674929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).