1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene

C21H20ClF3O — CID 6442896

IUPAC1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene
SMILESCC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H20ClF3O/c1-20(2)17(18(20)13-19(22)21(23,24)25)12-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-11,13,17-18H,12H2,1-2H3/b19-13-/t17-,18+/m0/s1
InChIKeyFUINIOIEIZLAJY-JRBPOELQSA-N
MW380.84 g/mol
LogP6.98
Rot. Bonds5

About 1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene

1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene (PubChem CID 6442896) has the molecular formula C21H20ClF3O and a molecular weight of 380.84 g/mol. Its IUPAC name is 1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene.

Molecular Properties

Compound Name1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene
PubChem CID6442896
Molecular FormulaC21H20ClF3O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene
SMILESCC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H20ClF3O/c1-20(2)17(18(20)13-19(22)21(23,24)25)12-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-11,13,17-18H,12H2,1-2H3/b19-13-/t17-,18+/m0/s1
InChIKeyFUINIOIEIZLAJY-JRBPOELQSA-N
XLogP6.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.84
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene
CID 154367873
2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
CID 57240953
2-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
CID 6442892
trans-[amino-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88924621
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
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
[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-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4-difluoro-5-(trifluoromethoxy)benzene
CID 152592469
cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane
CID 167736840
[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methanamine
CID 123866983
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate
CID 20571380

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene?
The IUPAC name of 1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene (CID 6442896) is 1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene.
What is the SMILES notation for 1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene?
The canonical SMILES for 1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene is CC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene?
The InChIKey is FUINIOIEIZLAJY-JRBPOELQSA-N. The full InChI is InChI=1S/C21H20ClF3O/c1-20(2)17(18(20)13-19(22)21(23,24)25)12-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-11,13,17-18H,12H2,1-2H3/b19-13-/t17-,18+/m0/s1.
What are the key properties of 1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene?
1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene has a molecular weight of 380.84 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene is sourced from PubChem (CID 6442896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).