N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide

C14H29F3N2O2S — CID 118241947

IUPACN-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide
SMILESCCC(C)(CC(C)CN(C(C)C)C(F)(F)F)N(C)S(C)(=O)=O
InChIInChI=1S/C14H29F3N2O2S/c1-8-13(5,18(6)22(7,20)21)9-12(4)10-19(11(2)3)14(15,16)17/h11-12H,8-10H2,1-7H3
InChIKeyXJVHOJZDINRWHM-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.30
Rot. Bonds8

About N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide

N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide (PubChem CID 118241947) has the molecular formula C14H29F3N2O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide
PubChem CID118241947
Molecular FormulaC14H29F3N2O2S
Molecular Weight346.46 g/mol
Exact Mass346.19
IUPAC NameN-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide
SMILESCCC(C)(CC(C)CN(C(C)C)C(F)(F)F)N(C)S(C)(=O)=O
InChIInChI=1S/C14H29F3N2O2S/c1-8-13(5,18(6)22(7,20)21)9-12(4)10-19(11(2)3)14(15,16)17/h11-12H,8-10H2,1-7H3
InChIKeyXJVHOJZDINRWHM-UHFFFAOYSA-N
XLogP3.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide (CID 118241947) is N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide is CCC(C)(CC(C)CN(C(C)C)C(F)(F)F)N(C)S(C)(=O)=O.
What is the InChIKey of N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide?
The InChIKey is XJVHOJZDINRWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F3N2O2S/c1-8-13(5,18(6)22(7,20)21)9-12(4)10-19(11(2)3)14(15,16)17/h11-12H,8-10H2,1-7H3.
What are the key properties of N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide?
N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide has a molecular weight of 346.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118241947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).