[(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine

C14H18F3NO — CID 178197711

IUPAC[(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine
SMILESCOc1ccc(C(F)(F)F)cc1[C@H]1[C@H](CN)C1(C)C
InChIInChI=1S/C14H18F3NO/c1-13(2)10(7-18)12(13)9-6-8(14(15,16)17)4-5-11(9)19-3/h4-6,10,12H,7,18H2,1-3H3/t10-,12-/m0/s1
InChIKeyHUEKTMNACVTZIG-JQWIXIFHSA-N
MW273.30 g/mol
LogP3.41
Rot. Bonds3

About [(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine

[(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine (PubChem CID 178197711) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is [(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine.

Molecular Properties

Compound Name[(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine
PubChem CID178197711
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name[(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine
SMILESCOc1ccc(C(F)(F)F)cc1[C@H]1[C@H](CN)C1(C)C
InChIInChI=1S/C14H18F3NO/c1-13(2)10(7-18)12(13)9-6-8(14(15,16)17)4-5-11(9)19-3/h4-6,10,12H,7,18H2,1-3H3/t10-,12-/m0/s1
InChIKeyHUEKTMNACVTZIG-JQWIXIFHSA-N
XLogP3.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine?
The IUPAC name of [(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine (CID 178197711) is [(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine.
What is the SMILES notation for [(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine?
The canonical SMILES for [(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine is COc1ccc(C(F)(F)F)cc1[C@H]1[C@H](CN)C1(C)C.
What is the InChIKey of [(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine?
The InChIKey is HUEKTMNACVTZIG-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-13(2)10(7-18)12(13)9-6-8(14(15,16)17)4-5-11(9)19-3/h4-6,10,12H,7,18H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of [(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine?
[(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine has a molecular weight of 273.30 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropyl]methanamine is sourced from PubChem (CID 178197711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).