3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile

C22H15F3N2O — CID 166887929

IUPAC3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C[C@@H](N)[C@H](c2cc(F)c(F)cc2F)O3)c1
InChIInChI=1S/C22H15F3N2O/c23-17-10-19(25)18(24)9-16(17)22-20(27)8-15-7-14(4-5-21(15)28-22)13-3-1-2-12(6-13)11-26/h1-7,9-10,20,22H,8,27H2/t20-,22+/m1/s1
InChIKeyWEKNSNFGSQFTHK-IRLDBZIGSA-N
MW380.37 g/mol
LogP4.65
Rot. Bonds2

About 3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile

3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile (PubChem CID 166887929) has the molecular formula C22H15F3N2O and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile
PubChem CID166887929
Molecular FormulaC22H15F3N2O
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Name3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C[C@@H](N)[C@H](c2cc(F)c(F)cc2F)O3)c1
InChIInChI=1S/C22H15F3N2O/c23-17-10-19(25)18(24)9-16(17)22-20(27)8-15-7-14(4-5-21(15)28-22)13-3-1-2-12(6-13)11-26/h1-7,9-10,20,22H,8,27H2/t20-,22+/m1/s1
InChIKeyWEKNSNFGSQFTHK-IRLDBZIGSA-N
XLogP4.65
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile?
The IUPAC name of 3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile (CID 166887929) is 3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile.
What is the SMILES notation for 3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile?
The canonical SMILES for 3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)C[C@@H](N)[C@H](c2cc(F)c(F)cc2F)O3)c1.
What is the InChIKey of 3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile?
The InChIKey is WEKNSNFGSQFTHK-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H15F3N2O/c23-17-10-19(25)18(24)9-16(17)22-20(27)8-15-7-14(4-5-21(15)28-22)13-3-1-2-12(6-13)11-26/h1-7,9-10,20,22H,8,27H2/t20-,22+/m1/s1.
What are the key properties of 3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile?
3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile has a molecular weight of 380.37 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-chromen-6-yl]benzonitrile is sourced from PubChem (CID 166887929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).