(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid

C9H7F2NO4 — CID 174208615

IUPAC(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
SMILESO=C(O)NCc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C9H7F2NO4/c10-9(11)15-6-3-1-2-5(7(6)16-9)4-12-8(13)14/h1-3,12H,4H2,(H,13,14)
InChIKeyGSYSTFCDKOFKIG-UHFFFAOYSA-N
MW231.15 g/mol
LogP1.78
Rot. Bonds2

About (2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid

(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid (PubChem CID 174208615) has the molecular formula C9H7F2NO4 and a molecular weight of 231.15 g/mol. Its IUPAC name is (2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid.

Molecular Properties

Compound Name(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
PubChem CID174208615
Molecular FormulaC9H7F2NO4
Molecular Weight231.15 g/mol
Exact Mass231.03
IUPAC Name(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
SMILESO=C(O)NCc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C9H7F2NO4/c10-9(11)15-6-3-1-2-5(7(6)16-9)4-12-8(13)14/h1-3,12H,4H2,(H,13,14)
InChIKeyGSYSTFCDKOFKIG-UHFFFAOYSA-N
XLogP1.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-methylacetohydrazide
CID 171823645
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520386
2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117303476
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid
CID 130277859
2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol
CID 167991337
2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide
CID 147511948
3-(2,2-difluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 10867678
N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide
CID 167293121
4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine
CID 130293579
methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate
CID 82665423
N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide
CID 53246107
4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid
CID 166241559

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid?
The IUPAC name of (2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid (CID 174208615) is (2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid.
What is the SMILES notation for (2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid?
The canonical SMILES for (2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid is O=C(O)NCc1cccc2c1OC(F)(F)O2.
What is the InChIKey of (2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid?
The InChIKey is GSYSTFCDKOFKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO4/c10-9(11)15-6-3-1-2-5(7(6)16-9)4-12-8(13)14/h1-3,12H,4H2,(H,13,14).
What are the key properties of (2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid?
(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid has a molecular weight of 231.15 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid is sourced from PubChem (CID 174208615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).