4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene

C12H12F3N2O3S- — CID 123221423

IUPAC4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene
SMILESNC(=O)C1(c2ccc(CNS(=O)[O-])c(F)c2)CC(F)(F)C1
InChIInChI=1S/C12H13F3N2O3S/c13-9-3-8(2-1-7(9)4-17-21(19)20)11(10(16)18)5-12(14,15)6-11/h1-3,17H,4-6H2,(H2,16,18)(H,19,20)/p-1
InChIKeyPJGVURVWROSVAO-UHFFFAOYSA-M
MW321.30 g/mol
LogP0.86
Rot. Bonds5

About 4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene

4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene (PubChem CID 123221423) has the molecular formula C12H12F3N2O3S- and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene.

Molecular Properties

Compound Name4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene
PubChem CID123221423
Molecular FormulaC12H12F3N2O3S-
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC Name4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene
SMILESNC(=O)C1(c2ccc(CNS(=O)[O-])c(F)c2)CC(F)(F)C1
InChIInChI=1S/C12H13F3N2O3S/c13-9-3-8(2-1-7(9)4-17-21(19)20)11(10(16)18)5-12(14,15)6-11/h1-3,17H,4-6H2,(H2,16,18)(H,19,20)/p-1
InChIKeyPJGVURVWROSVAO-UHFFFAOYSA-M
XLogP0.86
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-4-[[2-(methylamino)-2-oxoethyl]amino]oxane
CID 123251534
3-[(2-amino-2-oxoethyl)amino]-3-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]oxetane
CID 123261041
4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene
CID 69117152
1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117444331
N'-[(2,4-difluorophenyl)methyl]oxamide
CID 115191832
3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
CID 123710256
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxycyclobutane-1-carboxamide
CID 129114739
4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene
CID 70968125
3,3-difluoro-1-naphthalen-2-ylcyclobutane-1-carboxylate
CID 152763635
1-(3-bromophenyl)-3,3-dimethylcyclobutane-1-carboxamide
CID 166079994
N-[(4-carbamothioyl-2-fluorophenyl)methyl]cyclopentanecarboxamide
CID 63359331
1-acetyl-4-(carboxymethoxy)-4-[2,5-difluoro-4-[(sulfinatoamino)methyl]phenyl]piperidine
CID 118232721

Frequently Asked Questions

What is the IUPAC name of 4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene?
The IUPAC name of 4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene (CID 123221423) is 4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene.
What is the SMILES notation for 4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene?
The canonical SMILES for 4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene is NC(=O)C1(c2ccc(CNS(=O)[O-])c(F)c2)CC(F)(F)C1.
What is the InChIKey of 4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene?
The InChIKey is PJGVURVWROSVAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13F3N2O3S/c13-9-3-8(2-1-7(9)4-17-21(19)20)11(10(16)18)5-12(14,15)6-11/h1-3,17H,4-6H2,(H2,16,18)(H,19,20)/p-1.
What are the key properties of 4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene?
4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene has a molecular weight of 321.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene is sourced from PubChem (CID 123221423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).