trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate

C22H20F4O2 — CID 70584004

IUPACtrans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(F)C(F)(F)F)[C@@H]1C(=O)OCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H20F4O2/c1-21(2)17(12-18(23)22(24,25)26)19(21)20(27)28-13-14-7-6-10-16(11-14)15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m1/s1
InChIKeyYOPKTPYRGULWGD-IEBWSBKVSA-N
MW392.39 g/mol
LogP6.08
Rot. Bonds5

About trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate

trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 70584004) has the molecular formula C22H20F4O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID70584004
Molecular FormulaC22H20F4O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Nametrans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(F)C(F)(F)F)[C@@H]1C(=O)OCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H20F4O2/c1-21(2)17(12-18(23)22(24,25)26)19(21)20(27)28-13-14-7-6-10-16(11-14)15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m1/s1
InChIKeyYOPKTPYRGULWGD-IEBWSBKVSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.39
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-phenylphenyl)methyl 3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88777036
trans-(3-phenylphenyl)methyl (1R,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88777574
trans-(3-phenylphenyl)methyl (1R,3R)-3-[(E)-2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88776843
trans-[3-(4-fluorophenyl)phenyl]methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54249336
trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88758972
trans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88757633
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
trans-(2-chloro-6-fluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 54094879
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 54107449

Frequently Asked Questions

What is the IUPAC name of trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate (CID 70584004) is trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate is CC1(C)[C@H](C=C(F)C(F)(F)F)[C@@H]1C(=O)OCc1cccc(-c2ccccc2)c1.
What is the InChIKey of trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is YOPKTPYRGULWGD-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H20F4O2/c1-21(2)17(12-18(23)22(24,25)26)19(21)20(27)28-13-14-7-6-10-16(11-14)15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate?
trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 392.39 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 70584004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).