3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine

C13H18F3NO2 — CID 82534545

IUPAC3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine
SMILESCOc1ccc(C(CCN)CC(F)(F)F)cc1OC
InChIInChI=1S/C13H18F3NO2/c1-18-11-4-3-9(7-12(11)19-2)10(5-6-17)8-13(14,15)16/h3-4,7,10H,5-6,8,17H2,1-2H3
InChIKeySZDXNGQQOVEIHF-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.09
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine

3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine (PubChem CID 82534545) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine
PubChem CID82534545
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine
SMILESCOc1ccc(C(CCN)CC(F)(F)F)cc1OC
InChIInChI=1S/C13H18F3NO2/c1-18-11-4-3-9(7-12(11)19-2)10(5-6-17)8-13(14,15)16/h3-4,7,10H,5-6,8,17H2,1-2H3
InChIKeySZDXNGQQOVEIHF-UHFFFAOYSA-N
XLogP3.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethoxyphenyl)butan-1-amine
CID 3056378
3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 3056377
5,5,5-trifluoro-3-(4-methylphenyl)pentan-1-amine
CID 82534567
3-[4-(3,4-dimethoxyphenyl)phenyl]pentan-1-amine
CID 82542330
2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 70589172
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171218870
(2R)-3-amino-2-(3,4-dimethoxyphenyl)propan-1-ol
CID 95441222
3-(3,4-dimethoxyphenyl)pentane-1,5-diol
CID 15691833
1-amino-4-(3,4-dimethoxyphenyl)hexan-2-ol
CID 83928885
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
(2R,3R)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171160776

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine (CID 82534545) is 3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine is COc1ccc(C(CCN)CC(F)(F)F)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine?
The InChIKey is SZDXNGQQOVEIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-18-11-4-3-9(7-12(11)19-2)10(5-6-17)8-13(14,15)16/h3-4,7,10H,5-6,8,17H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine?
3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 82534545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).