3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine

C12H16F3NO — CID 117370072

IUPAC3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine
SMILESCOc1cccc(C(F)(F)F)c1C(C)CCN
InChIInChI=1S/C12H16F3NO/c1-8(6-7-16)11-9(12(13,14)15)4-3-5-10(11)17-2/h3-5,8H,6-7,16H2,1-2H3
InChIKeyCQIOTQSIMAXMPZ-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.17
Rot. Bonds4

About 3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine

3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 117370072) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID117370072
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine
SMILESCOc1cccc(C(F)(F)F)c1C(C)CCN
InChIInChI=1S/C12H16F3NO/c1-8(6-7-16)11-9(12(13,14)15)4-3-5-10(11)17-2/h3-5,8H,6-7,16H2,1-2H3
InChIKeyCQIOTQSIMAXMPZ-UHFFFAOYSA-N
XLogP3.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-methoxy-6-(trifluoromethyl)phenyl]ethanamine
CID 84684450
3-(2-ethoxy-6-methoxyphenyl)butan-1-amine
CID 117320562
3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine
CID 117327116
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171227307
(1S)-1-(2-fluoro-6-methoxyphenyl)propane-1,3-diamine
CID 171230221
3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 117444021
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)propan-2-ol;hydrochloride
CID 171261396
(1S)-1-(2,6-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171220717
(1R)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171201179
2-fluoro-1-methoxy-3-(trifluoromethyl)benzene
CID 2774768
2-butan-2-yl-1,3-bis(trifluoromethyl)benzene
CID 20823616
ethane;1-methoxy-2-(trifluoromethyl)benzene
CID 143508037

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of 3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine (CID 117370072) is 3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for 3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for 3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine is COc1cccc(C(F)(F)F)c1C(C)CCN.
What is the InChIKey of 3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is CQIOTQSIMAXMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-8(6-7-16)11-9(12(13,14)15)4-3-5-10(11)17-2/h3-5,8H,6-7,16H2,1-2H3.
What are the key properties of 3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine?
3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 117370072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).