2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C13H14F3NO — CID 117194068

IUPAC2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESNC1(c2ccc(C(F)(F)F)cc2)CC2CCC1O2
InChIInChI=1S/C13H14F3NO/c14-13(15,16)9-3-1-8(2-4-9)12(17)7-10-5-6-11(12)18-10/h1-4,10-11H,5-7,17H2
InChIKeySVNPGOKPKJHZPB-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.81
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine

2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 117194068) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID117194068
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESNC1(c2ccc(C(F)(F)F)cc2)CC2CCC1O2
InChIInChI=1S/C13H14F3NO/c14-13(15,16)9-3-1-8(2-4-9)12(17)7-10-5-6-11(12)18-10/h1-4,10-11H,5-7,17H2
InChIKeySVNPGOKPKJHZPB-UHFFFAOYSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194054
2-methyl-1-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 62788683
3-methyl-1-[4-(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 64516236
3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 64593504
ethane;1-[4-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 145295879
3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 127263565
cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 139559053
2-[(4-chloro-2-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 114861670
4-[4-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 115063882
3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol
CID 171954541
2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 116790869
1-(1-chlorocyclopropyl)-4-(trifluoromethyl)benzene
CID 69409357

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 117194068) is 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine is NC1(c2ccc(C(F)(F)F)cc2)CC2CCC1O2.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is SVNPGOKPKJHZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c14-13(15,16)9-3-1-8(2-4-9)12(17)7-10-5-6-11(12)18-10/h1-4,10-11H,5-7,17H2.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 257.25 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 117194068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).