N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine

C12H14F3NO — CID 94558259

IUPACN-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine
SMILESCNC[C@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO/c1-16-7-9-6-11(9)8-2-4-10(5-3-8)17-12(13,14)15/h2-5,9,11,16H,6-7H2,1H3/t9-,11-/m1/s1
InChIKeyUIVWDSBDSZGDDA-MWLCHTKSSA-N
MW245.24 g/mol
LogP2.91
Rot. Bonds4

About N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine

N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine (PubChem CID 94558259) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine
PubChem CID94558259
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC NameN-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine
SMILESCNC[C@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO/c1-16-7-9-6-11(9)8-2-4-10(5-3-8)17-12(13,14)15/h2-5,9,11,16H,6-7H2,1H3/t9-,11-/m1/s1
InChIKeyUIVWDSBDSZGDDA-MWLCHTKSSA-N
XLogP2.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine?
The IUPAC name of N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine (CID 94558259) is N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine.
What is the SMILES notation for N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine?
The canonical SMILES for N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine is CNC[C@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine?
The InChIKey is UIVWDSBDSZGDDA-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-16-7-9-6-11(9)8-2-4-10(5-3-8)17-12(13,14)15/h2-5,9,11,16H,6-7H2,1H3/t9-,11-/m1/s1.
What are the key properties of N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine?
N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine has a molecular weight of 245.24 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine is sourced from PubChem (CID 94558259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).