N-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine

C26H44F3NO3 — CID 18319017

IUPACN-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNCCOc1ccc(CCC(OC)(OC)C(F)(F)F)cc1
InChIInChI=1S/C26H44F3NO3/c1-4-5-6-7-8-9-10-11-12-13-20-30-21-22-33-24-16-14-23(15-17-24)18-19-25(31-2,32-3)26(27,28)29/h14-17,30H,4-13,18-22H2,1-3H3
InChIKeyGOQUOEICRBYVBA-UHFFFAOYSA-N
MW475.64 g/mol
LogP7.06
Rot. Bonds20

About N-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine

N-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine (PubChem CID 18319017) has the molecular formula C26H44F3NO3 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine.

Molecular Properties

Compound NameN-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine
PubChem CID18319017
Molecular FormulaC26H44F3NO3
Molecular Weight475.64 g/mol
Exact Mass475.33
IUPAC NameN-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNCCOc1ccc(CCC(OC)(OC)C(F)(F)F)cc1
InChIInChI=1S/C26H44F3NO3/c1-4-5-6-7-8-9-10-11-12-13-20-30-21-22-33-24-16-14-23(15-17-24)18-19-25(31-2,32-3)26(27,28)29/h14-17,30H,4-13,18-22H2,1-3H3
InChIKeyGOQUOEICRBYVBA-UHFFFAOYSA-N
XLogP7.06
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-(4-propylphenoxy)ethyl]pentan-1-amine
CID 63515764
N-[2-(4-ethylphenoxy)ethyl]hexan-1-amine
CID 55195709
N-[2-(4-butylphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 115493389
2-butoxy-N-[2-(4-propylphenoxy)ethyl]ethanamine
CID 62582718
6-(4-butylphenoxy)-N-ethylhexan-1-amine
CID 115493364
N-[2-(4-methoxyphenyl)ethyl]heptan-1-amine
CID 43089137
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N-ethyl-5-(4-propylphenoxy)pentan-1-amine
CID 62548075
N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine
CID 54797456
N-[(4-butoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491421
N-[2-(4-propylphenoxy)ethyl]propan-1-amine
CID 62548210
N-[2-(4-butylphenoxy)ethyl]-2-ethoxyethanamine
CID 115493382

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine?
The IUPAC name of N-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine (CID 18319017) is N-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine.
What is the SMILES notation for N-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine?
The canonical SMILES for N-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine is CCCCCCCCCCCCNCCOc1ccc(CCC(OC)(OC)C(F)(F)F)cc1.
What is the InChIKey of N-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine?
The InChIKey is GOQUOEICRBYVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F3NO3/c1-4-5-6-7-8-9-10-11-12-13-20-30-21-22-33-24-16-14-23(15-17-24)18-19-25(31-2,32-3)26(27,28)29/h14-17,30H,4-13,18-22H2,1-3H3.
What are the key properties of N-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine?
N-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine has a molecular weight of 475.64 g/mol, XLogP of 7.06, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,4,4-trifluoro-3,3-dimethoxybutyl)phenoxy]ethyl]dodecan-1-amine is sourced from PubChem (CID 18319017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).