(2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile

C21H19Br3FNO2 — CID 67882399

IUPAC(2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile
SMILESCC1(C)[C@@H]([C@@H](O)C(Br)(Br)Br)[C@H]1[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C21H19Br3FNO2/c1-20(2)17(18(20)19(27)21(22,23)24)14(11-26)12-8-9-15(25)16(10-12)28-13-6-4-3-5-7-13/h3-10,14,17-19,27H,1-2H3/t14-,17-,18-,19-/m1/s1
InChIKeyPOKWXRNSSIUBPO-UTRMSSBJSA-N
MW576.10 g/mol
LogP6.70
Rot. Bonds5

About (2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile

(2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile (PubChem CID 67882399) has the molecular formula C21H19Br3FNO2 and a molecular weight of 576.10 g/mol. Its IUPAC name is (2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile
PubChem CID67882399
Molecular FormulaC21H19Br3FNO2
Molecular Weight576.10 g/mol
Exact Mass572.89
IUPAC Name(2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile
SMILESCC1(C)[C@@H]([C@@H](O)C(Br)(Br)Br)[C@H]1[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C21H19Br3FNO2/c1-20(2)17(18(20)19(27)21(22,23)24)14(11-26)12-8-9-15(25)16(10-12)28-13-6-4-3-5-7-13/h3-10,14,17-19,27H,1-2H3/t14-,17-,18-,19-/m1/s1
InChIKeyPOKWXRNSSIUBPO-UTRMSSBJSA-N
XLogP6.70
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.10
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
CID 10107984
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-2-chloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 24827031
cis-(1R,3S)-3-(2-carboxy-2-fluoroethenyl)-1-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70467135
3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57239920
cis-[cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87498595
2-[[(1R,2R,5S)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile
CID 152656721
trans-[cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57321559
1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56999084
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate
CID 23338858
1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(1,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57319112
trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate
CID 57184251
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-bis(trideuteriomethyl)cyclopropane-1-carboxylate
CID 170915528

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile?
The IUPAC name of (2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile (CID 67882399) is (2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile?
The canonical SMILES for (2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile is CC1(C)[C@@H]([C@@H](O)C(Br)(Br)Br)[C@H]1[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of (2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile?
The InChIKey is POKWXRNSSIUBPO-UTRMSSBJSA-N. The full InChI is InChI=1S/C21H19Br3FNO2/c1-20(2)17(18(20)19(27)21(22,23)24)14(11-26)12-8-9-15(25)16(10-12)28-13-6-4-3-5-7-13/h3-10,14,17-19,27H,1-2H3/t14-,17-,18-,19-/m1/s1.
What are the key properties of (2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile?
(2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile has a molecular weight of 576.10 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile is sourced from PubChem (CID 67882399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).