(3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone

C12H13ClFNO — CID 116917803

IUPAC(3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone
SMILESCc1cc(Cl)c(C(=O)C2CC(N)C2)cc1F
InChIInChI=1S/C12H13ClFNO/c1-6-2-10(13)9(5-11(6)14)12(16)7-3-8(15)4-7/h2,5,7-8H,3-4,15H2,1H3
InChIKeyXUVGDPUDYSIHCA-UHFFFAOYSA-N
MW241.69 g/mol
LogP2.71
Rot. Bonds2

About (3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone

(3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone (PubChem CID 116917803) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is (3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name(3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone
PubChem CID116917803
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name(3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone
SMILESCc1cc(Cl)c(C(=O)C2CC(N)C2)cc1F
InChIInChI=1S/C12H13ClFNO/c1-6-2-10(13)9(5-11(6)14)12(16)7-3-8(15)4-7/h2,5,7-8H,3-4,15H2,1H3
InChIKeyXUVGDPUDYSIHCA-UHFFFAOYSA-N
XLogP2.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-aminocyclobutyl)-(2,4-dimethylphenyl)methanone
CID 116917672
(3-aminocyclobutyl)-(2,5-dimethylphenyl)methanone
CID 116917656
(3-aminocyclobutyl)-(2,5-dimethoxy-4-methylphenyl)methanone
CID 116917726
2-chloro-5-fluoro-N,4-dimethylbenzamide
CID 116827653
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone
CID 117044940
1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 116920451
N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide
CID 117045005
(2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone
CID 107475700
4-amino-1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutan-1-one
CID 116916425
(2,4-difluoro-5-methylphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171947649
(3-aminocyclobutyl)-(2-methyl-5-propan-2-ylphenyl)methanone
CID 116917735
8-azabicyclo[3.2.1]octan-3-yl-(2,4-difluoro-5-methylphenyl)methanone
CID 171947643

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone?
The IUPAC name of (3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone (CID 116917803) is (3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for (3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone?
The canonical SMILES for (3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone is Cc1cc(Cl)c(C(=O)C2CC(N)C2)cc1F.
What is the InChIKey of (3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone?
The InChIKey is XUVGDPUDYSIHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-6-2-10(13)9(5-11(6)14)12(16)7-3-8(15)4-7/h2,5,7-8H,3-4,15H2,1H3.
What are the key properties of (3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone?
(3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone has a molecular weight of 241.69 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 116917803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).