N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine

C32H34F6N2O2 — CID 44531144

IUPACN,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine
SMILESFC(F)(F)COc1ccc2ccccc2c1CCNCCCCNCCc1c(OCC(F)(F)F)ccc2ccccc12
InChIInChI=1S/C32H34F6N2O2/c33-31(34,35)21-41-29-13-11-23-7-1-3-9-25(23)27(29)15-19-39-17-5-6-18-40-20-16-28-26-10-4-2-8-24(26)12-14-30(28)42-22-32(36,37)38/h1-4,7-14,39-40H,5-6,15-22H2
InChIKeyGLQWLDRRBPHAOF-UHFFFAOYSA-N
MW592.62 g/mol
LogP7.62
Rot. Bonds15

About N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine

N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine (PubChem CID 44531144) has the molecular formula C32H34F6N2O2 and a molecular weight of 592.62 g/mol. Its IUPAC name is N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine
PubChem CID44531144
Molecular FormulaC32H34F6N2O2
Molecular Weight592.62 g/mol
Exact Mass592.25
IUPAC NameN,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine
SMILESFC(F)(F)COc1ccc2ccccc2c1CCNCCCCNCCc1c(OCC(F)(F)F)ccc2ccccc12
InChIInChI=1S/C32H34F6N2O2/c33-31(34,35)21-41-29-13-11-23-7-1-3-9-25(23)27(29)15-19-39-17-5-6-18-40-20-16-28-26-10-4-2-8-24(26)12-14-30(28)42-22-32(36,37)38/h1-4,7-14,39-40H,5-6,15-22H2
InChIKeyGLQWLDRRBPHAOF-UHFFFAOYSA-N
XLogP7.62
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 43505685
N-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]propan-2-amine
CID 43505572
1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene
CID 115514409
3,3,3-trifluoro-N-[(2-methoxynaphthalen-1-yl)methyl]propan-1-amine
CID 63226555
(2R)-4,4,4-trifluoro-N-[2-(2-methoxynaphthalen-1-yl)ethyl]butan-2-amine
CID 95130442
N-[(2-butoxynaphthalen-1-yl)methyl]hexan-1-amine
CID 54805335
N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine
CID 44531760
N,N'-bis[[2-(2-methylpropoxy)naphthalen-1-yl]methyl]hexane-1,6-diamine
CID 44531940
N-[(2-ethoxynaphthalen-1-yl)methyl]octan-1-amine
CID 4722807
N,N'-bis[[2-(cyclopropylmethoxy)naphthalen-1-yl]methyl]hexane-1,6-diamine
CID 44531762
N-[2-(2-methoxynaphthalen-1-yl)ethyl]-2-methylpropan-1-amine
CID 64867903
3-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]prop-2-yn-1-ol
CID 61028637

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine?
The IUPAC name of N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine (CID 44531144) is N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine.
What is the SMILES notation for N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine?
The canonical SMILES for N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine is FC(F)(F)COc1ccc2ccccc2c1CCNCCCCNCCc1c(OCC(F)(F)F)ccc2ccccc12.
What is the InChIKey of N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine?
The InChIKey is GLQWLDRRBPHAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6N2O2/c33-31(34,35)21-41-29-13-11-23-7-1-3-9-25(23)27(29)15-19-39-17-5-6-18-40-20-16-28-26-10-4-2-8-24(26)12-14-30(28)42-22-32(36,37)38/h1-4,7-14,39-40H,5-6,15-22H2.
What are the key properties of N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine?
N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine has a molecular weight of 592.62 g/mol, XLogP of 7.62, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine is sourced from PubChem (CID 44531144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).