N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine

C13H16F6N2S — CID 142230191

IUPACN'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine
SMILESCC(CN)CCNSc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16F6N2S/c1-8(7-20)2-3-21-22-11-5-9(12(14,15)16)4-10(6-11)13(17,18)19/h4-6,8,21H,2-3,7,20H2,1H3
InChIKeyBOJLPIUYLVAXSF-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.31
Rot. Bonds6

About N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine

N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine (PubChem CID 142230191) has the molecular formula C13H16F6N2S and a molecular weight of 346.34 g/mol. Its IUPAC name is N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine
PubChem CID142230191
Molecular FormulaC13H16F6N2S
Molecular Weight346.34 g/mol
Exact Mass346.09
IUPAC NameN'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine
SMILESCC(CN)CCNSc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16F6N2S/c1-8(7-20)2-3-21-22-11-5-9(12(14,15)16)4-10(6-11)13(17,18)19/h4-6,8,21H,2-3,7,20H2,1H3
InChIKeyBOJLPIUYLVAXSF-UHFFFAOYSA-N
XLogP4.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine
CID 142229144
1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene
CID 163299178
2-methyl-N'-[4-(trifluoromethyl)-2-pyridinyl]pentane-1,5-diamine
CID 114151133
N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine
CID 106155250
5-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 116699763
2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66225210
N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline
CID 129162483
5-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82010864
5-amino-4-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 82013742
N-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]sulfanylmethanamine;fluoromethane
CID 142229110
[3,5-bis(trifluoromethyl)phenyl] thiohypochlorite;ethane
CID 142034208
2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline
CID 139901897

Frequently Asked Questions

What is the IUPAC name of N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine?
The IUPAC name of N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine (CID 142230191) is N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine?
The canonical SMILES for N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine is CC(CN)CCNSc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine?
The InChIKey is BOJLPIUYLVAXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6N2S/c1-8(7-20)2-3-21-22-11-5-9(12(14,15)16)4-10(6-11)13(17,18)19/h4-6,8,21H,2-3,7,20H2,1H3.
What are the key properties of N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine?
N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine has a molecular weight of 346.34 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine is sourced from PubChem (CID 142230191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).