2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

C30H36F3NO — CID 173155722

IUPAC2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCCCCCCCOc1ccc(CCc2ccc(CC(N)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H36F3NO/c1-2-3-4-5-6-21-35-28-19-13-24(14-20-28)8-7-23-9-11-25(12-10-23)22-29(34)26-15-17-27(18-16-26)30(31,32)33/h9-20,29H,2-8,21-22,34H2,1H3
InChIKeyCCTHBKNASWBYSE-UHFFFAOYSA-N
MW483.62 g/mol
LogP8.08
Rot. Bonds13

About 2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 173155722) has the molecular formula C30H36F3NO and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID173155722
Molecular FormulaC30H36F3NO
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCCCCCCCOc1ccc(CCc2ccc(CC(N)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H36F3NO/c1-2-3-4-5-6-21-35-28-19-13-24(14-20-28)8-7-23-9-11-25(12-10-23)22-29(34)26-15-17-27(18-16-26)30(31,32)33/h9-20,29H,2-8,21-22,34H2,1H3
InChIKeyCCTHBKNASWBYSE-UHFFFAOYSA-N
XLogP8.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 173155729
2-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 115803330
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
1-(4-butylphenyl)-2-(4-methoxyphenyl)ethanamine
CID 43093642
2-amino-N-(4-decoxyphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 158980737
1-[4-(trifluoromethyl)phenyl]decan-2-amine
CID 65426535
2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
CID 19885129
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 173155722) is 2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is CCCCCCCOc1ccc(CCc2ccc(CC(N)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is CCTHBKNASWBYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3NO/c1-2-3-4-5-6-21-35-28-19-13-24(14-20-28)8-7-23-9-11-25(12-10-23)22-29(34)26-15-17-27(18-16-26)30(31,32)33/h9-20,29H,2-8,21-22,34H2,1H3.
What are the key properties of 2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 483.62 g/mol, XLogP of 8.08, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 173155722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).