N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine

C19H14F12N2 — CID 18328560

IUPACN,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESFC(F)(F)c1cc(NCCCNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14F12N2/c20-16(21,22)10-4-11(17(23,24)25)7-14(6-10)32-2-1-3-33-15-8-12(18(26,27)28)5-13(9-15)19(29,30)31/h4-9,32-33H,1-3H2
InChIKeyQWANYUZWTIXTCP-UHFFFAOYSA-N
MW498.31 g/mol
LogP7.68
Rot. Bonds6

About N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine

N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine (PubChem CID 18328560) has the molecular formula C19H14F12N2 and a molecular weight of 498.31 g/mol. Its IUPAC name is N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
PubChem CID18328560
Molecular FormulaC19H14F12N2
Molecular Weight498.31 g/mol
Exact Mass498.10
IUPAC NameN,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESFC(F)(F)c1cc(NCCCNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14F12N2/c20-16(21,22)10-4-11(17(23,24)25)7-14(6-10)32-2-1-3-33-15-8-12(18(26,27)28)5-13(9-15)19(29,30)31/h4-9,32-33H,1-3H2
InChIKeyQWANYUZWTIXTCP-UHFFFAOYSA-N
XLogP7.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.31
LogP ≤ 57.68
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-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline
CID 139132044
3-chloro-N-nonyl-5-(trifluoromethyl)aniline
CID 116699553
4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile
CID 116699505
N-[3-ethyl-5-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 71073177
3-chloro-N-hept-6-enyl-5-(trifluoromethyl)aniline
CID 107007177
3-tert-butyl-N-methyl-5-(trifluoromethyl)aniline
CID 131522513
6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid
CID 65489628
3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 142477923
N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 94261042
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline
CID 116699368
N-octyl-3-(trifluoromethyl)aniline
CID 43129188

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine?
The IUPAC name of N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine (CID 18328560) is N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine.
What is the SMILES notation for N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine?
The canonical SMILES for N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine is FC(F)(F)c1cc(NCCCNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine?
The InChIKey is QWANYUZWTIXTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F12N2/c20-16(21,22)10-4-11(17(23,24)25)7-14(6-10)32-2-1-3-33-15-8-12(18(26,27)28)5-13(9-15)19(29,30)31/h4-9,32-33H,1-3H2.
What are the key properties of N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine?
N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine has a molecular weight of 498.31 g/mol, XLogP of 7.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine is sourced from PubChem (CID 18328560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).