(1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine

C10H12F3NO — CID 143771145

IUPAC(1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine
SMILESCOC1=CCC=C([C@H](N)C(F)(F)F)C=C1
InChIInChI=1S/C10H12F3NO/c1-15-8-4-2-3-7(5-6-8)9(14)10(11,12)13/h3-6,9H,2,14H2,1H3/t9-/m0/s1
InChIKeyXCKTZDGJZUVQIP-VIFPVBQESA-N
MW219.21 g/mol
LogP2.29
Rot. Bonds2

About (1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine

(1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine (PubChem CID 143771145) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine
PubChem CID143771145
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name(1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine
SMILESCOC1=CCC=C([C@H](N)C(F)(F)F)C=C1
InChIInChI=1S/C10H12F3NO/c1-15-8-4-2-3-7(5-6-8)9(14)10(11,12)13/h3-6,9H,2,14H2,1H3/t9-/m0/s1
InChIKeyXCKTZDGJZUVQIP-VIFPVBQESA-N
XLogP2.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,2,2-Trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
CID 68097267
6-Fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-amine
CID 68421839
2-Ethenylidene-6-(trifluoromethoxy)octa-4,6-dien-1-amine
CID 123377337
(3E)-5-(2,2-difluoropropoxy)-3-(2-methylprop-1-enyl)hepta-3,5,6-trien-2-amine
CID 124095375
1-[(4R)-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
CID 124095634
(4Z,6E)-7-(2,2-difluoroethoxy)-4-methylnona-4,6,8-trien-2-amine
CID 124095796
3-(Trifluoromethoxy)cyclohexa-2,4-dien-1-amine
CID 130322352
4-(difluoromethoxy)-N-methylcyclohexa-2,4-dien-1-amine
CID 134365782
1-Methyl-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-diamine
CID 142548117
[5-(Trifluoromethoxy)cyclohepta-1,4,6-trien-1-yl]methanamine
CID 143615714
(3E)-5-fluoro-4-methoxy-2-methylidenehexa-3,5-dien-1-amine
CID 144488234
(2E,4E)-2-ethenyl-4-(trifluoromethoxy)hexa-2,4-dien-1-amine
CID 144992736

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine?
The IUPAC name of (1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine (CID 143771145) is (1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine is COC1=CCC=C([C@H](N)C(F)(F)F)C=C1.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine?
The InChIKey is XCKTZDGJZUVQIP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12F3NO/c1-15-8-4-2-3-7(5-6-8)9(14)10(11,12)13/h3-6,9H,2,14H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine?
(1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine has a molecular weight of 219.21 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine is sourced from PubChem (CID 143771145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).