2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine

C16H15F2NO2 — CID 43760727

IUPAC2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine
SMILESCc1cccc(C(C)Nc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C16H15F2NO2/c1-10-4-3-5-12(8-10)11(2)19-13-6-7-14-15(9-13)21-16(17,18)20-14/h3-9,11,19H,1-2H3
InChIKeyLQZSEVLBRJUIHZ-UHFFFAOYSA-N
MW291.30 g/mol
LogP4.49
Rot. Bonds3

About 2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine

2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine (PubChem CID 43760727) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine
PubChem CID43760727
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine
SMILESCc1cccc(C(C)Nc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C16H15F2NO2/c1-10-4-3-5-12(8-10)11(2)19-13-6-7-14-15(9-13)21-16(17,18)20-14/h3-9,11,19H,1-2H3
InChIKeyLQZSEVLBRJUIHZ-UHFFFAOYSA-N
XLogP4.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine 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-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine
CID 43101984
3-N,3-N,4-trimethyl-1-N-[1-(3-methylphenyl)ethyl]benzene-1,3-diamine
CID 115376862
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 103387165
4-[1-(3-methylphenyl)ethylamino]benzonitrile
CID 43763775
3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758115
N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline
CID 43761436
4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 82857351
N-[1-(3-methylphenyl)ethyl]-1H-indol-5-amine
CID 43768662
2,2-dimethyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine
CID 43676344
N-methyl-4-[1-(3-methylphenyl)ethylamino]benzenesulfonamide
CID 43790317
methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate
CID 43778963
3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol
CID 43193625

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine (CID 43760727) is 2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine is Cc1cccc(C(C)Nc2ccc3c(c2)OC(F)(F)O3)c1.
What is the InChIKey of 2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is LQZSEVLBRJUIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-10-4-3-5-12(8-10)11(2)19-13-6-7-14-15(9-13)21-16(17,18)20-14/h3-9,11,19H,1-2H3.
What are the key properties of 2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine?
2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine has a molecular weight of 291.30 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43760727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).