2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine

C13H14F2N2S — CID 55229461

IUPAC2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
SMILESCN(Cc1ccsc1)c1ccc(N)cc1C(F)F
InChIInChI=1S/C13H14F2N2S/c1-17(7-9-4-5-18-8-9)12-3-2-10(16)6-11(12)13(14)15/h2-6,8,13H,7,16H2,1H3
InChIKeyCRWIFDTXEJBXGA-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.90
Rot. Bonds4

About 2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine

2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine (PubChem CID 55229461) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
PubChem CID55229461
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
SMILESCN(Cc1ccsc1)c1ccc(N)cc1C(F)F
InChIInChI=1S/C13H14F2N2S/c1-17(7-9-4-5-18-8-9)12-3-2-10(16)6-11(12)13(14)15/h2-6,8,13H,7,16H2,1H3
InChIKeyCRWIFDTXEJBXGA-UHFFFAOYSA-N
XLogP3.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 43528045
3-N,4-dimethyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 62588302
3-[[4-amino-2-(difluoromethyl)-N-methylanilino]methyl]benzonitrile
CID 63734285
methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate
CID 61306594
2-(difluoromethyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)benzene-1,4-diamine
CID 79476283
1-N-[(2-bromophenyl)methyl]-2-(difluoromethyl)-1-N-methylbenzene-1,4-diamine
CID 63735129
4-[(1R)-1-aminoethyl]-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 63368274
2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 63735656
2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine
CID 63734774
4-(2-aminobutyl)-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 63785488
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 78934602
5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
CID 114017039

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine (CID 55229461) is 2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine is CN(Cc1ccsc1)c1ccc(N)cc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine?
The InChIKey is CRWIFDTXEJBXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c1-17(7-9-4-5-18-8-9)12-3-2-10(16)6-11(12)13(14)15/h2-6,8,13H,7,16H2,1H3.
What are the key properties of 2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine?
2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine has a molecular weight of 268.33 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 55229461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).