(3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine

C12H16F3NO — CID 167125847

IUPAC(3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine
SMILESC[C@H]1COC[C@@H](C2C=CC(C(F)(F)F)=CC2)N1
InChIInChI=1S/C12H16F3NO/c1-8-6-17-7-11(16-8)9-2-4-10(5-3-9)12(13,14)15/h2,4-5,8-9,11,16H,3,6-7H2,1H3/t8-,9?,11-/m0/s1
InChIKeyCWIPYFPETFRKBD-QCZWPSDZSA-N
MW247.26 g/mol
LogP2.43
Rot. Bonds1

About (3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine

(3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine (PubChem CID 167125847) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is (3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine.

Molecular Properties

Compound Name(3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine
PubChem CID167125847
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name(3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine
SMILESC[C@H]1COC[C@@H](C2C=CC(C(F)(F)F)=CC2)N1
InChIInChI=1S/C12H16F3NO/c1-8-6-17-7-11(16-8)9-2-4-10(5-3-9)12(13,14)15/h2,4-5,8-9,11,16H,3,6-7H2,1H3/t8-,9?,11-/m0/s1
InChIKeyCWIPYFPETFRKBD-QCZWPSDZSA-N
XLogP2.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine?
The IUPAC name of (3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine (CID 167125847) is (3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine.
What is the SMILES notation for (3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine?
The canonical SMILES for (3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine is C[C@H]1COC[C@@H](C2C=CC(C(F)(F)F)=CC2)N1.
What is the InChIKey of (3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine?
The InChIKey is CWIPYFPETFRKBD-QCZWPSDZSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-8-6-17-7-11(16-8)9-2-4-10(5-3-9)12(13,14)15/h2,4-5,8-9,11,16H,3,6-7H2,1H3/t8-,9?,11-/m0/s1.
What are the key properties of (3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine?
(3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine has a molecular weight of 247.26 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine is sourced from PubChem (CID 167125847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).