10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine

C30H52F3NO — CID 157054274

IUPAC10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine
SMILESCCCCCCCCCCC(CCC(N)CCCCCC)C(C)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C30H52F3NO/c1-4-6-8-10-11-12-13-14-17-26(21-22-28(34)19-15-9-7-5-2)25(3)27-18-16-20-29(23-27)35-24-30(31,32)33/h16,18,20,23,25-26,28H,4-15,17,19,21-22,24,34H2,1-3H3
InChIKeyCOJIZLAWDJDHAF-UHFFFAOYSA-N
MW499.75 g/mol
LogP9.96
Rot. Bonds21

About 10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine

10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine (PubChem CID 157054274) has the molecular formula C30H52F3NO and a molecular weight of 499.75 g/mol. Its IUPAC name is 10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine.

Molecular Properties

Compound Name10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine
PubChem CID157054274
Molecular FormulaC30H52F3NO
Molecular Weight499.75 g/mol
Exact Mass499.40
IUPAC Name10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine
SMILESCCCCCCCCCCC(CCC(N)CCCCCC)C(C)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C30H52F3NO/c1-4-6-8-10-11-12-13-14-17-26(21-22-28(34)19-15-9-7-5-2)25(3)27-18-16-20-29(23-27)35-24-30(31,32)33/h16,18,20,23,25-26,28H,4-15,17,19,21-22,24,34H2,1-3H3
InChIKeyCOJIZLAWDJDHAF-UHFFFAOYSA-N
XLogP9.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.75
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
1-(3-octan-2-yloxyphenyl)ethanamine
CID 79168344
N-ethyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]propan-1-amine
CID 114079130
1-[3-(difluoromethoxy)phenyl]nonan-1-amine
CID 115835822
1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
CID 54929405
(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
3-(3-ethoxyphenyl)-2-methylbutan-1-amine
CID 81010324
1-(3-propan-2-ylphenoxy)butan-2-amine
CID 62039542
(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171219723
1-(3-ethoxyphenyl)-N-methyloctan-1-amine
CID 63414282
1-(3-ethoxyphenyl)-N-methylnonan-1-amine
CID 63414326
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785

Frequently Asked Questions

What is the IUPAC name of 10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine?
The IUPAC name of 10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine (CID 157054274) is 10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine.
What is the SMILES notation for 10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine?
The canonical SMILES for 10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine is CCCCCCCCCCC(CCC(N)CCCCCC)C(C)c1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine?
The InChIKey is COJIZLAWDJDHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52F3NO/c1-4-6-8-10-11-12-13-14-17-26(21-22-28(34)19-15-9-7-5-2)25(3)27-18-16-20-29(23-27)35-24-30(31,32)33/h16,18,20,23,25-26,28H,4-15,17,19,21-22,24,34H2,1-3H3.
What are the key properties of 10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine?
10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine has a molecular weight of 499.75 g/mol, XLogP of 9.96, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]icosan-7-amine is sourced from PubChem (CID 157054274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).