3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine

C13H18F3NO2 — CID 117444021

IUPAC3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine
SMILESCOc1c(C(C)CCN)ccc(C(F)(F)F)c1OC
InChIInChI=1S/C13H18F3NO2/c1-8(6-7-17)9-4-5-10(13(14,15)16)12(19-3)11(9)18-2/h4-5,8H,6-7,17H2,1-3H3
InChIKeyJHHUUQWVMCVDEQ-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.17
Rot. Bonds5

About 3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine

3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 117444021) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID117444021
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine
SMILESCOc1c(C(C)CCN)ccc(C(F)(F)F)c1OC
InChIInChI=1S/C13H18F3NO2/c1-8(6-7-17)9-4-5-10(13(14,15)16)12(19-3)11(9)18-2/h4-5,8H,6-7,17H2,1-3H3
InChIKeyJHHUUQWVMCVDEQ-UHFFFAOYSA-N
XLogP3.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethoxy-3,4-dimethoxyphenyl)butan-1-amine
CID 117386607
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine
CID 117467255
3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine
CID 117370072
3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine
CID 117328027
3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)butan-1-amine
CID 117313271
3-(3-tert-butyl-2,5-dimethoxyphenyl)butan-1-amine
CID 117418125
6-(4-aminobutan-2-yl)-2,4-difluoro-3-methoxyphenol
CID 84794194
(1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227736
3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine
CID 117327116
(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171227710
[1-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]cyclopentyl]methanamine
CID 117488347
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439913

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of 3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine (CID 117444021) is 3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for 3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for 3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine is COc1c(C(C)CCN)ccc(C(F)(F)F)c1OC.
What is the InChIKey of 3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is JHHUUQWVMCVDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-8(6-7-17)9-4-5-10(13(14,15)16)12(19-3)11(9)18-2/h4-5,8H,6-7,17H2,1-3H3.
What are the key properties of 3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine?
3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 117444021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).