2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile

C22H19ClF3NO — CID 57240953

IUPAC2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
SMILESCC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@@H]1C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H19ClF3NO/c1-21(2)18(12-19(23)22(24,25)26)20(21)17(13-27)14-7-6-10-16(11-14)28-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17?,18-,20+/m1/s1
InChIKeyYRVIZJAHOHOQGV-FLXSOZOKSA-N
MW405.85 g/mol
LogP7.04
Rot. Bonds5

About 2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile

2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile (PubChem CID 57240953) has the molecular formula C22H19ClF3NO and a molecular weight of 405.85 g/mol. Its IUPAC name is 2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
PubChem CID57240953
Molecular FormulaC22H19ClF3NO
Molecular Weight405.85 g/mol
Exact Mass405.11
IUPAC Name2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
SMILESCC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@@H]1C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H19ClF3NO/c1-21(2)18(12-19(23)22(24,25)26)20(21)17(13-27)14-7-6-10-16(11-14)28-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17?,18-,20+/m1/s1
InChIKeyYRVIZJAHOHOQGV-FLXSOZOKSA-N
XLogP7.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.85
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
CID 6442892
2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
CID 54370027
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6440557
[(R)-cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87558401
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87193255
1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 54254514
trans-[amino-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88924621
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87864896
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
CID 12783454
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54259915
1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene
CID 6442896
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,4-trifluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88774655

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile?
The IUPAC name of 2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile (CID 57240953) is 2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile?
The canonical SMILES for 2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile is CC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@@H]1C(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile?
The InChIKey is YRVIZJAHOHOQGV-FLXSOZOKSA-N. The full InChI is InChI=1S/C22H19ClF3NO/c1-21(2)18(12-19(23)22(24,25)26)20(21)17(13-27)14-7-6-10-16(11-14)28-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17?,18-,20+/m1/s1.
What are the key properties of 2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile?
2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile has a molecular weight of 405.85 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile is sourced from PubChem (CID 57240953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).