trans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine

C21H16ClF3N2 — CID 56655047

IUPACtrans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine
SMILESN[C@H]1C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N2/c22-15-6-4-12(5-7-15)20-16(17-11-18(17)26)8-9-19(27-20)13-2-1-3-14(10-13)21(23,24)25/h1-10,17-18H,11,26H2/t17-,18+/m1/s1
InChIKeyVFFCCWBBUGLSRK-MSOLQXFVSA-N
MW388.82 g/mol
LogP5.90
Rot. Bonds3

About trans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine

trans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine (PubChem CID 56655047) has the molecular formula C21H16ClF3N2 and a molecular weight of 388.82 g/mol. Its IUPAC name is trans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine
PubChem CID56655047
Molecular FormulaC21H16ClF3N2
Molecular Weight388.82 g/mol
Exact Mass388.10
IUPAC Nametrans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine
SMILESN[C@H]1C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N2/c22-15-6-4-12(5-7-15)20-16(17-11-18(17)26)8-9-19(27-20)13-2-1-3-14(10-13)21(23,24)25/h1-10,17-18H,11,26H2/t17-,18+/m1/s1
InChIKeyVFFCCWBBUGLSRK-MSOLQXFVSA-N
XLogP5.90
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.82
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine?
The IUPAC name of trans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine (CID 56655047) is trans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine is N[C@H]1C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of trans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine?
The InChIKey is VFFCCWBBUGLSRK-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H16ClF3N2/c22-15-6-4-12(5-7-15)20-16(17-11-18(17)26)8-9-19(27-20)13-2-1-3-14(10-13)21(23,24)25/h1-10,17-18H,11,26H2/t17-,18+/m1/s1.
What are the key properties of trans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine?
trans-(1S,2R)-2-[2-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine has a molecular weight of 388.82 g/mol, XLogP of 5.90, 3 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-(4-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine is sourced from PubChem (CID 56655047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).