N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide

C11H16F2N2O2S — CID 43383975

IUPACN-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide
SMILESCCCN(Cc1cccc(N)c1)S(=O)(=O)C(F)F
InChIInChI=1S/C11H16F2N2O2S/c1-2-6-15(18(16,17)11(12)13)8-9-4-3-5-10(14)7-9/h3-5,7,11H,2,6,8,14H2,1H3
InChIKeyLWUBBNQGDSBMQG-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.03
Rot. Bonds6

About N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide

N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide (PubChem CID 43383975) has the molecular formula C11H16F2N2O2S and a molecular weight of 278.32 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide
PubChem CID43383975
Molecular FormulaC11H16F2N2O2S
Molecular Weight278.32 g/mol
Exact Mass278.09
IUPAC NameN-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide
SMILESCCCN(Cc1cccc(N)c1)S(=O)(=O)C(F)F
InChIInChI=1S/C11H16F2N2O2S/c1-2-6-15(18(16,17)11(12)13)8-9-4-3-5-10(14)7-9/h3-5,7,11H,2,6,8,14H2,1H3
InChIKeyLWUBBNQGDSBMQG-UHFFFAOYSA-N
XLogP2.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[[methyl(propan-2-yl)sulfamoyl]-propylamino]methyl]aniline
CID 61455986
N-[(3-aminophenyl)methyl]-1-cyclopropyl-N-propylmethanesulfonamide
CID 64988060
N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide
CID 61457749
N-[(4-aminophenyl)methyl]-N-ethyl-1,1-difluoromethanesulfonamide
CID 43458785
2-[(3-aminophenyl)methyl-propylamino]butanoic acid
CID 64660954
methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate
CID 61107386
3-[[(4-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459720
3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol
CID 82850437
N-[(3-aminophenyl)methyl]-N-propylpentanamide
CID 43383967
3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine
CID 55175556
2-[(3-aminophenyl)methyl-methylsulfonylamino]acetamide
CID 43461206
3-[[2,2-difluoroethyl(methyl)amino]methyl]aniline
CID 60923207

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide (CID 43383975) is N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide is CCCN(Cc1cccc(N)c1)S(=O)(=O)C(F)F.
What is the InChIKey of N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide?
The InChIKey is LWUBBNQGDSBMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2S/c1-2-6-15(18(16,17)11(12)13)8-9-4-3-5-10(14)7-9/h3-5,7,11H,2,6,8,14H2,1H3.
What are the key properties of N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide?
N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide has a molecular weight of 278.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide is sourced from PubChem (CID 43383975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).