N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine

C14H20F3NO3 — CID 43589079

IUPACN-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(OC)c1OC)C(F)(F)F
InChIInChI=1S/C14H20F3NO3/c1-5-8-18-13(14(15,16)17)9-6-7-10(19-2)12(21-4)11(9)20-3/h6-7,13,18H,5,8H2,1-4H3
InChIKeyMLJRVWKYVQDRRR-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.32
Rot. Bonds7

About N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine

N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine (PubChem CID 43589079) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine
PubChem CID43589079
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC NameN-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(OC)c1OC)C(F)(F)F
InChIInChI=1S/C14H20F3NO3/c1-5-8-18-13(14(15,16)17)9-6-7-10(19-2)12(21-4)11(9)20-3/h6-7,13,18H,5,8H2,1-4H3
InChIKeyMLJRVWKYVQDRRR-UHFFFAOYSA-N
XLogP3.32
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,2,2-trifluoro-1-(2-methoxy-3,4-dimethylphenyl)ethyl]propan-1-amine
CID 103435635
N-[2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]propan-1-amine
CID 66204572
2-methyl-N-propyl-1-(2,3,4-trimethoxyphenyl)butan-1-amine
CID 43589090
2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine
CID 79644822
1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
CID 43493898
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 61082565
(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171219378
1-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 62679941
N-[1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]propan-1-amine
CID 66205176
1-(2,5-dimethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43495216
N-methyl-1-(2,3,4-trimethoxyphenyl)hexan-1-amine
CID 43589032
1-(2,4-dimethoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 62679747

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine (CID 43589079) is N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine is CCCNC(c1ccc(OC)c(OC)c1OC)C(F)(F)F.
What is the InChIKey of N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine?
The InChIKey is MLJRVWKYVQDRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3/c1-5-8-18-13(14(15,16)17)9-6-7-10(19-2)12(21-4)11(9)20-3/h6-7,13,18H,5,8H2,1-4H3.
What are the key properties of N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine?
N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine has a molecular weight of 307.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 43589079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).