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

C15H12ClF3N2 — CID 56655046

IUPACtrans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine
SMILESN[C@H]1C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)nc1Cl
InChIInChI=1S/C15H12ClF3N2/c16-14-10(11-7-12(11)20)4-5-13(21-14)8-2-1-3-9(6-8)15(17,18)19/h1-6,11-12H,7,20H2/t11-,12+/m1/s1
InChIKeyBQESHZCQOVONGQ-NEPJUHHUSA-N
MW312.72 g/mol
LogP4.24
Rot. Bonds2

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

trans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine (PubChem CID 56655046) has the molecular formula C15H12ClF3N2 and a molecular weight of 312.72 g/mol. Its IUPAC name is trans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine
PubChem CID56655046
Molecular FormulaC15H12ClF3N2
Molecular Weight312.72 g/mol
Exact Mass312.06
IUPAC Nametrans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine
SMILESN[C@H]1C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)nc1Cl
InChIInChI=1S/C15H12ClF3N2/c16-14-10(11-7-12(11)20)4-5-13(21-14)8-2-1-3-9(6-8)15(17,18)19/h1-6,11-12H,7,20H2/t11-,12+/m1/s1
InChIKeyBQESHZCQOVONGQ-NEPJUHHUSA-N
XLogP4.24
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine?
The IUPAC name of trans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine (CID 56655046) is trans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine is N[C@H]1C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)nc1Cl.
What is the InChIKey of trans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine?
The InChIKey is BQESHZCQOVONGQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H12ClF3N2/c16-14-10(11-7-12(11)20)4-5-13(21-14)8-2-1-3-9(6-8)15(17,18)19/h1-6,11-12H,7,20H2/t11-,12+/m1/s1.
What are the key properties of trans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine?
trans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine has a molecular weight of 312.72 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[2-chloro-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine is sourced from PubChem (CID 56655046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).