N-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine

C12H19F9N2 — CID 89189108

IUPACN-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H19F9N2/c1-23(2)7-3-5-22-6-4-9(13,14)8-10(15,11(16,17)18)12(19,20)21/h22H,3-8H2,1-2H3
InChIKeyDKPGJFZHFYRLEX-UHFFFAOYSA-N
MW362.28 g/mol
LogP3.78
Rot. Bonds9

About N-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine

N-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 89189108) has the molecular formula C12H19F9N2 and a molecular weight of 362.28 g/mol. Its IUPAC name is N-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID89189108
Molecular FormulaC12H19F9N2
Molecular Weight362.28 g/mol
Exact Mass362.14
IUPAC NameN-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H19F9N2/c1-23(2)7-3-5-22-6-4-9(13,14)8-10(15,11(16,17)18)12(19,20)21/h22H,3-8H2,1-2H3
InChIKeyDKPGJFZHFYRLEX-UHFFFAOYSA-N
XLogP3.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pentane, 1,5-bis-n-butylamino-2,2,3,3,4,4-hexafluoro-
CID 101055983
1,1,2,3,3,4,4,5,5,5-decafluoro-2-methyl-N-(2-methylpropyl)pentan-1-amine
CID 19761945
1,1,2,3,3,4,4,5,5,5-decafluoro-2-methyl-N-propylpentan-1-amine
CID 19761948
1,1,2,3,3,4,5,5,5-nonafluoro-2,4-dimethyl-N-propylpentan-1-amine
CID 19761954
1,1,2,3,3,4,4,5,5,5-decafluoro-N-(2-methylpropyl)-2-(trifluoromethyl)pentan-1-amine
CID 19761974
1,6-difluoro-N-(4-methylpentyl)hexan-1-amine
CID 22349072
3-ethyl-N-(1,1,2,2,2-pentafluoroethyl)heptan-1-amine
CID 22637491
2-methyl-N-(1,1,2,2,2-pentafluoroethyl)pentan-1-amine
CID 22637562
2-methyl-N-(2,2,2-trifluoroethyl)pentan-1-amine
CID 43200466
4-methyl-N-(2,2,2-trifluoroethyl)pentan-1-amine
CID 60998600
N-(2,2-difluoroethyl)-4-methylpentan-1-amine
CID 61043538
5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine
CID 87107225

Frequently Asked Questions

What is the IUPAC name of N-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine (CID 89189108) is N-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCCC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is DKPGJFZHFYRLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F9N2/c1-23(2)7-3-5-22-6-4-9(13,14)8-10(15,11(16,17)18)12(19,20)21/h22H,3-8H2,1-2H3.
What are the key properties of N-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine?
N-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 362.28 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 89189108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).