2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine

C13H19F3N2O2S — CID 106155437

IUPAC2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine
SMILESCC(CN)CCCNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O2S/c1-10(9-17)5-4-8-18-11-6-2-3-7-12(11)21(19,20)13(14,15)16/h2-3,6-7,10,18H,4-5,8-9,17H2,1H3
InChIKeyCMOLQFWIDPHYMN-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.77
Rot. Bonds7

About 2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine

2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine (PubChem CID 106155437) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound Name2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine
PubChem CID106155437
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine
SMILESCC(CN)CCCNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O2S/c1-10(9-17)5-4-8-18-11-6-2-3-7-12(11)21(19,20)13(14,15)16/h2-3,6-7,10,18H,4-5,8-9,17H2,1H3
InChIKeyCMOLQFWIDPHYMN-UHFFFAOYSA-N
XLogP2.77
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine
CID 114151164
N-(3-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 65028628
2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898
(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
CID 65027421
3-[2-(trifluoromethylsulfonyl)anilino]propanamide
CID 43553664
5-(2-ethylsulfonylanilino)-2-methylpentan-1-ol
CID 102846516
methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate
CID 60597269
N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline
CID 63541038
N-(5-amino-4-methylpentyl)-2-fluorobenzenesulfonamide
CID 106154282
2-[2-(trifluoromethylsulfonyl)anilino]ethyl carbamate
CID 83205222

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine?
The IUPAC name of 2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine (CID 106155437) is 2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine.
What is the SMILES notation for 2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine?
The canonical SMILES for 2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine is CC(CN)CCCNc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine?
The InChIKey is CMOLQFWIDPHYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-10(9-17)5-4-8-18-11-6-2-3-7-12(11)21(19,20)13(14,15)16/h2-3,6-7,10,18H,4-5,8-9,17H2,1H3.
What are the key properties of 2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine?
2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine has a molecular weight of 324.37 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 106155437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).