3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine

C12H17F3N2O — CID 54962238

IUPAC3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine
SMILESCN(CCCOCC(F)(F)F)c1cccc(N)c1
InChIInChI=1S/C12H17F3N2O/c1-17(11-5-2-4-10(16)8-11)6-3-7-18-9-12(13,14)15/h2,4-5,8H,3,6-7,9,16H2,1H3
InChIKeyLJMSVIBSVZXPDN-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.67
Rot. Bonds6

About 3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine

3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine (PubChem CID 54962238) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine
PubChem CID54962238
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine
SMILESCN(CCCOCC(F)(F)F)c1cccc(N)c1
InChIInChI=1S/C12H17F3N2O/c1-17(11-5-2-4-10(16)8-11)6-3-7-18-9-12(13,14)15/h2,4-5,8H,3,6-7,9,16H2,1H3
InChIKeyLJMSVIBSVZXPDN-UHFFFAOYSA-N
XLogP2.67
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine 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

3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide
CID 62971703
3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81181014
3-N-ethyl-3-N-[3-(2-methoxyethoxy)propyl]benzene-1,3-diamine
CID 103410198
3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine
CID 114333894
3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 117028883
N-[(3-aminophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205532
3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine
CID 117041035
3-N,3-N-bis(2-methoxyethyl)benzene-1,3-diamine
CID 43587927
N-[[2-(aminomethyl)phenyl]methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 61491298
4-N-(3-ethoxypropyl)-4-N-methylbenzene-1,4-diamine
CID 65175697
4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline
CID 61491169
3-[3-(2-methoxyethoxy)propyl-methylamino]benzonitrile
CID 103409785

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine (CID 54962238) is 3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine is CN(CCCOCC(F)(F)F)c1cccc(N)c1.
What is the InChIKey of 3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine?
The InChIKey is LJMSVIBSVZXPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-17(11-5-2-4-10(16)8-11)6-3-7-18-9-12(13,14)15/h2,4-5,8H,3,6-7,9,16H2,1H3.
What are the key properties of 3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine?
3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine has a molecular weight of 262.27 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine is sourced from PubChem (CID 54962238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).