(3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine

C9H14F3NO — CID 129413351

IUPAC(3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESN[C@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@@H]21
InChIInChI=1S/C9H14F3NO/c10-9(11,12)5-3-7(13)6-1-2-14-8(6)4-5/h5-8H,1-4,13H2/t5-,6+,7-,8-/m0/s1
InChIKeyJDVVYQROBUQBAO-YWIQKCBGSA-N
MW209.21 g/mol
LogP1.69
Rot. Bonds

About (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine

(3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (PubChem CID 129413351) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.

Molecular Properties

Compound Name(3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
PubChem CID129413351
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name(3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESN[C@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@@H]21
InChIInChI=1S/C9H14F3NO/c10-9(11,12)5-3-7(13)6-1-2-14-8(6)4-5/h5-8H,1-4,13H2/t5-,6+,7-,8-/m0/s1
InChIKeyJDVVYQROBUQBAO-YWIQKCBGSA-N
XLogP1.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine with MolForge

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Related Compounds

(3aS,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol
CID 99986329
(1S,6S,7S)-2-oxabicyclo[4.2.0]octan-7-amine
CID 97308025
(1S,6R)-2-oxabicyclo[4.2.0]octan-7-amine
CID 136589254
methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate
CID 129413287
2-oxabicyclo[3.2.0]heptane-6-thiol
CID 91499551
2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride
CID 44558338
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-amine
CID 82418057
cis-(3R,5S)-3,5-bis(trifluoromethyl)cyclohexan-1-amine
CID 27808394
2-amino-4-(trifluoromethyl)cyclohexan-1-ol
CID 117046480
(2S,4S)-2-(trifluoromethyl)oxan-4-amine
CID 82652984
2-(trifluoromethyl)oxan-4-amine
CID 130167257
(3aR,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-amine
CID 97302678

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The IUPAC name of (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (CID 129413351) is (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.
What is the SMILES notation for (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The canonical SMILES for (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is N[C@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@@H]21.
What is the InChIKey of (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The InChIKey is JDVVYQROBUQBAO-YWIQKCBGSA-N. The full InChI is InChI=1S/C9H14F3NO/c10-9(11,12)5-3-7(13)6-1-2-14-8(6)4-5/h5-8H,1-4,13H2/t5-,6+,7-,8-/m0/s1.
What are the key properties of (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
(3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine has a molecular weight of 209.21 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is sourced from PubChem (CID 129413351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).