2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine

C10H14F3NO — CID 152736901

IUPAC2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine
SMILESCOC1(C(F)(F)F)C=CC(CCN)=CC1
InChIInChI=1S/C10H14F3NO/c1-15-9(10(11,12)13)5-2-8(3-6-9)4-7-14/h2-3,5H,4,6-7,14H2,1H3
InChIKeyZYUKAQSMNNPNQQ-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.17
Rot. Bonds3

About 2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine

2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine (PubChem CID 152736901) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine
PubChem CID152736901
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine
SMILESCOC1(C(F)(F)F)C=CC(CCN)=CC1
InChIInChI=1S/C10H14F3NO/c1-15-9(10(11,12)13)5-2-8(3-6-9)4-7-14/h2-3,5H,4,6-7,14H2,1H3
InChIKeyZYUKAQSMNNPNQQ-UHFFFAOYSA-N
XLogP2.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine?
The IUPAC name of 2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine (CID 152736901) is 2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine.
What is the SMILES notation for 2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine?
The canonical SMILES for 2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine is COC1(C(F)(F)F)C=CC(CCN)=CC1.
What is the InChIKey of 2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine?
The InChIKey is ZYUKAQSMNNPNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-15-9(10(11,12)13)5-2-8(3-6-9)4-7-14/h2-3,5H,4,6-7,14H2,1H3.
What are the key properties of 2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine?
2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine has a molecular weight of 221.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine is sourced from PubChem (CID 152736901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).