trans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine

C16H15F3N2O — CID 56654020

IUPACtrans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine
SMILESCOc1cc(-c2ccc([C@H]3C[C@@H]3N)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N2O/c1-22-12-5-10(4-11(6-12)16(17,18)19)15-3-2-9(8-21-15)13-7-14(13)20/h2-6,8,13-14H,7,20H2,1H3/t13-,14+/m1/s1
InChIKeyOVPHHVOCHRWBMW-KGLIPLIRSA-N
MW308.30 g/mol
LogP3.59
Rot. Bonds3

About trans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine

trans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine (PubChem CID 56654020) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is trans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine
PubChem CID56654020
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Nametrans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine
SMILESCOc1cc(-c2ccc([C@H]3C[C@@H]3N)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N2O/c1-22-12-5-10(4-11(6-12)16(17,18)19)15-3-2-9(8-21-15)13-7-14(13)20/h2-6,8,13-14H,7,20H2,1H3/t13-,14+/m1/s1
InChIKeyOVPHHVOCHRWBMW-KGLIPLIRSA-N
XLogP3.59
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine?
The IUPAC name of trans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine (CID 56654020) is trans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine is COc1cc(-c2ccc([C@H]3C[C@@H]3N)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of trans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine?
The InChIKey is OVPHHVOCHRWBMW-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H15F3N2O/c1-22-12-5-10(4-11(6-12)16(17,18)19)15-3-2-9(8-21-15)13-7-14(13)20/h2-6,8,13-14H,7,20H2,1H3/t13-,14+/m1/s1.
What are the key properties of trans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine?
trans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine has a molecular weight of 308.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[6-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine is sourced from PubChem (CID 56654020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).