(2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile

C20H13F3N2O — CID 130385246

IUPAC(2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile
SMILESN#Cc1ccc2ccc3c(c2c1)C[C@@H](N)[C@H](c1cc(F)c(F)cc1F)O3
InChIInChI=1S/C20H13F3N2O/c21-15-8-17(23)16(22)6-14(15)20-18(25)7-13-12-5-10(9-24)1-2-11(12)3-4-19(13)26-20/h1-6,8,18,20H,7,25H2/t18-,20+/m1/s1
InChIKeySVNYWTMKYBTEHJ-QUCCMNQESA-N
MW354.33 g/mol
LogP4.13
Rot. Bonds1

About (2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile

(2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile (PubChem CID 130385246) has the molecular formula C20H13F3N2O and a molecular weight of 354.33 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile
PubChem CID130385246
Molecular FormulaC20H13F3N2O
Molecular Weight354.33 g/mol
Exact Mass354.10
IUPAC Name(2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile
SMILESN#Cc1ccc2ccc3c(c2c1)C[C@@H](N)[C@H](c1cc(F)c(F)cc1F)O3
InChIInChI=1S/C20H13F3N2O/c21-15-8-17(23)16(22)6-14(15)20-18(25)7-13-12-5-10(9-24)1-2-11(12)3-4-19(13)26-20/h1-6,8,18,20H,7,25H2/t18-,20+/m1/s1
InChIKeySVNYWTMKYBTEHJ-QUCCMNQESA-N
XLogP4.13
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.13
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 (2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile?
The IUPAC name of (2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile (CID 130385246) is (2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile.
What is the SMILES notation for (2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile?
The canonical SMILES for (2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile is N#Cc1ccc2ccc3c(c2c1)C[C@@H](N)[C@H](c1cc(F)c(F)cc1F)O3.
What is the InChIKey of (2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile?
The InChIKey is SVNYWTMKYBTEHJ-QUCCMNQESA-N. The full InChI is InChI=1S/C20H13F3N2O/c21-15-8-17(23)16(22)6-14(15)20-18(25)7-13-12-5-10(9-24)1-2-11(12)3-4-19(13)26-20/h1-6,8,18,20H,7,25H2/t18-,20+/m1/s1.
What are the key properties of (2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile?
(2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile has a molecular weight of 354.33 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-9-carbonitrile is sourced from PubChem (CID 130385246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).