trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine

C18H16F2N4 — CID 164612822

IUPACtrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine
SMILESFc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccccc3)nn2)cc1F
InChIInChI=1S/C18H16F2N4/c19-16-7-6-12(8-17(16)20)15-9-18(15)21-10-13-11-24(23-22-13)14-4-2-1-3-5-14/h1-8,11,15,18,21H,9-10H2/t15-,18+/m0/s1
InChIKeyMULCJXMWOPKAQH-MAUKXSAKSA-N
MW326.35 g/mol
LogP3.19
Rot. Bonds5

About trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine

trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine (PubChem CID 164612822) has the molecular formula C18H16F2N4 and a molecular weight of 326.35 g/mol. Its IUPAC name is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine
PubChem CID164612822
Molecular FormulaC18H16F2N4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine
SMILESFc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccccc3)nn2)cc1F
InChIInChI=1S/C18H16F2N4/c19-16-7-6-12(8-17(16)20)15-9-18(15)21-10-13-11-24(23-22-13)14-4-2-1-3-5-14/h1-8,11,15,18,21H,9-10H2/t15-,18+/m0/s1
InChIKeyMULCJXMWOPKAQH-MAUKXSAKSA-N
XLogP3.19
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine (CID 164612822) is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine is Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccccc3)nn2)cc1F.
What is the InChIKey of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine?
The InChIKey is MULCJXMWOPKAQH-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H16F2N4/c19-16-7-6-12(8-17(16)20)15-9-18(15)21-10-13-11-24(23-22-13)14-4-2-1-3-5-14/h1-8,11,15,18,21H,9-10H2/t15-,18+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine?
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine has a molecular weight of 326.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 164612822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).