2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine

C13H18F2N2S — CID 80594855

IUPAC2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
SMILESNc1ccc(NCC2CCCCS2)c(C(F)F)c1
InChIInChI=1S/C13H18F2N2S/c14-13(15)11-7-9(16)4-5-12(11)17-8-10-3-1-2-6-18-10/h4-5,7,10,13,17H,1-3,6,8,16H2
InChIKeySKZBSDSMCXJLBU-UHFFFAOYSA-N
MW272.36 g/mol
LogP3.90
Rot. Bonds4

About 2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine

2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine (PubChem CID 80594855) has the molecular formula C13H18F2N2S and a molecular weight of 272.36 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
PubChem CID80594855
Molecular FormulaC13H18F2N2S
Molecular Weight272.36 g/mol
Exact Mass272.12
IUPAC Name2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
SMILESNc1ccc(NCC2CCCCS2)c(C(F)F)c1
InChIInChI=1S/C13H18F2N2S/c14-13(15)11-7-9(16)4-5-12(11)17-8-10-3-1-2-6-18-10/h4-5,7,10,13,17H,1-3,6,8,16H2
InChIKeySKZBSDSMCXJLBU-UHFFFAOYSA-N
XLogP3.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-2-(difluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 64929806
2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
CID 106890621
4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595363
4-amino-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585996
2-N-(thian-2-ylmethyl)pyrimidine-2,5-diamine
CID 80595463
2-N-(thian-2-ylmethyl)pyridine-2,5-diamine
CID 80595595
4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595124
4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 116736139
1-N-cyclobutyl-2-(difluoromethyl)benzene-1,4-diamine
CID 63734282
3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide
CID 80596361
4-amino-N-methyl-2-(thiolan-2-ylmethylamino)benzamide
CID 80585073
4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine
CID 80596359

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine (CID 80594855) is 2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine is Nc1ccc(NCC2CCCCS2)c(C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine?
The InChIKey is SKZBSDSMCXJLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2S/c14-13(15)11-7-9(16)4-5-12(11)17-8-10-3-1-2-6-18-10/h4-5,7,10,13,17H,1-3,6,8,16H2.
What are the key properties of 2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine?
2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine has a molecular weight of 272.36 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 80594855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).