1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride

C13H21Cl2F3N2 — CID 70300182

IUPAC1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride
SMILESCCCCCC(N)Nc1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C13H19F3N2.2ClH/c1-2-3-4-8-12(17)18-11-7-5-6-10(9-11)13(14,15)16;;/h5-7,9,12,18H,2-4,8,17H2,1H3;2*1H
InChIKeyKGODWOVXCKCWBU-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.83
Rot. Bonds6

About 1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride

1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride (PubChem CID 70300182) has the molecular formula C13H21Cl2F3N2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride.

Molecular Properties

Compound Name1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride
PubChem CID70300182
Molecular FormulaC13H21Cl2F3N2
Molecular Weight333.23 g/mol
Exact Mass332.10
IUPAC Name1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride
SMILESCCCCCC(N)Nc1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C13H19F3N2.2ClH/c1-2-3-4-8-12(17)18-11-7-5-6-10(9-11)13(14,15)16;;/h5-7,9,12,18H,2-4,8,17H2,1H3;2*1H
InChIKeyKGODWOVXCKCWBU-UHFFFAOYSA-N
XLogP4.83
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171206800
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
(1S)-1-[3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171226375
(2S)-2-[3-(trifluoromethyl)anilino]pentanamide
CID 91617003
1-[3-(trifluoromethyl)phenyl]nonylhydrazine
CID 105193857
(1R)-1-[4-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171199061
N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54807366
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
N-methyl-1-[3-(trifluoromethyl)phenyl]nonan-1-amine
CID 63414431
(2S)-6-amino-N,N-dimethyl-2-[3-(trifluoromethyl)anilino]hexanamide
CID 68650829
1-[3-(trifluoromethyl)phenyl]heptan-2-ol
CID 65149247

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride?
The IUPAC name of 1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride (CID 70300182) is 1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride.
What is the SMILES notation for 1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride?
The canonical SMILES for 1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride is CCCCCC(N)Nc1cccc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of 1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride?
The InChIKey is KGODWOVXCKCWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2.2ClH/c1-2-3-4-8-12(17)18-11-7-5-6-10(9-11)13(14,15)16;;/h5-7,9,12,18H,2-4,8,17H2,1H3;2*1H.
What are the key properties of 1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride?
1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride has a molecular weight of 333.23 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride is sourced from PubChem (CID 70300182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).