trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C9H9ClF3O2- — CID 154317838

IUPACtrans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@@H]1C(=O)[O-]
InChIInChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/p-1/t4-,6-/m1/s1
InChIKeySPVZAYWHHVLPBN-INEUFUBQSA-M
MW241.62 g/mol
LogP1.69
Rot. Bonds2

About trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 154317838) has the molecular formula C9H9ClF3O2- and a molecular weight of 241.62 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID154317838
Molecular FormulaC9H9ClF3O2-
Molecular Weight241.62 g/mol
Exact Mass241.02
IUPAC Nametrans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@@H]1C(=O)[O-]
InChIInChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/p-1/t4-,6-/m1/s1
InChIKeySPVZAYWHHVLPBN-INEUFUBQSA-M
XLogP1.69
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.62
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154081541
3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 11983901
cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 86736786
sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 158637664
1-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-2-methoxyethanone
CID 101253634
3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl isothiocyanate
CID 153200125
3-[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 21274108
cis-(1S,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 86737384
cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 22827326
(Z)-2-[(1S,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-2-hydroxyethenediazonium
CID 11230920
[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone
CID 11220035
trans-[4-(3-bromoprop-2-enyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 131716895

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 154317838) is trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@@H]1C(=O)[O-].
What is the InChIKey of trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is SPVZAYWHHVLPBN-INEUFUBQSA-M. The full InChI is InChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/p-1/t4-,6-/m1/s1.
What are the key properties of trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 241.62 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 154317838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).