N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide

C20H18F6N2O2 — CID 5058568

IUPACN,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
SMILESO=C(CCCCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N2O2/c21-19(22,23)13-5-3-7-15(11-13)27-17(29)9-1-2-10-18(30)28-16-8-4-6-14(12-16)20(24,25)26/h3-8,11-12H,1-2,9-10H2,(H,27,29)(H,28,30)
InChIKeyVNDLRGXMLUZCHA-UHFFFAOYSA-N
MW432.36 g/mol
LogP5.86
Rot. Bonds7

About N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide

N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide (PubChem CID 5058568) has the molecular formula C20H18F6N2O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
PubChem CID5058568
Molecular FormulaC20H18F6N2O2
Molecular Weight432.36 g/mol
Exact Mass432.13
IUPAC NameN,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
SMILESO=C(CCCCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N2O2/c21-19(22,23)13-5-3-7-15(11-13)27-17(29)9-1-2-10-18(30)28-16-8-4-6-14(12-16)20(24,25)26/h3-8,11-12H,1-2,9-10H2,(H,27,29)(H,28,30)
InChIKeyVNDLRGXMLUZCHA-UHFFFAOYSA-N
XLogP5.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
6-oxo-N-[3-(trifluoromethyl)phenyl]heptanamide
CID 12857135
3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3619896
CID 89006052
CID 89006052
4-(decanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46500977
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
3-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109012118
3-(3-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109040733
3-(diethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109030749
N-(3-chlorophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109037972
3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4286052

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide?
The IUPAC name of N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide (CID 5058568) is N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide.
What is the SMILES notation for N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide?
The canonical SMILES for N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide is O=C(CCCCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide?
The InChIKey is VNDLRGXMLUZCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O2/c21-19(22,23)13-5-3-7-15(11-13)27-17(29)9-1-2-10-18(30)28-16-8-4-6-14(12-16)20(24,25)26/h3-8,11-12H,1-2,9-10H2,(H,27,29)(H,28,30).
What are the key properties of N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide?
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide has a molecular weight of 432.36 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide is sourced from PubChem (CID 5058568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).