propyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate

C14H20ClF3O2 — CID 142661508

IUPACpropyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate
SMILESCCCOC(=O)C1CCC(C=C(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C14H20ClF3O2/c1-4-7-20-12(19)10-6-5-9(13(10,2)3)8-11(15)14(16,17)18/h8-10H,4-7H2,1-3H3
InChIKeyNKXVHYFJZCVJMI-UHFFFAOYSA-N
MW312.76 g/mol
LogP4.68
Rot. Bonds4

About propyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate

propyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate (PubChem CID 142661508) has the molecular formula C14H20ClF3O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is propyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namepropyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate
PubChem CID142661508
Molecular FormulaC14H20ClF3O2
Molecular Weight312.76 g/mol
Exact Mass312.11
IUPAC Namepropyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate
SMILESCCCOC(=O)C1CCC(C=C(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C14H20ClF3O2/c1-4-7-20-12(19)10-6-5-9(13(10,2)3)8-11(15)14(16,17)18/h8-10H,4-7H2,1-3H3
InChIKeyNKXVHYFJZCVJMI-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane
CID 141315541
trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 154478380
propyl 2,2-dimethylcyclopentane-1-carboxylate
CID 104918779
dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232438
3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 11983901
1-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-2-methoxyethanone
CID 101253634
2-butoxyethyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate
CID 102629642
2,2-dimethyl-3-propoxycarbonylcyclopropane-1-carboxylic acid
CID 90905130
[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methanamine
CID 123866983
trans-propyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 93032108
tripropyl cyclopropane-1,2,3-tricarboxylate
CID 177455130
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854

Frequently Asked Questions

What is the IUPAC name of propyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate?
The IUPAC name of propyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate (CID 142661508) is propyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for propyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for propyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate is CCCOC(=O)C1CCC(C=C(Cl)C(F)(F)F)C1(C)C.
What is the InChIKey of propyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate?
The InChIKey is NKXVHYFJZCVJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3O2/c1-4-7-20-12(19)10-6-5-9(13(10,2)3)8-11(15)14(16,17)18/h8-10H,4-7H2,1-3H3.
What are the key properties of propyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate?
propyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate has a molecular weight of 312.76 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 142661508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).