trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H14ClF5O2S — CID 54210263

IUPACtrans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C=C(Cl)C(F)(F)F)[C@@]1(CC#Cc1ccc(C(F)F)s1)C(=O)O
InChIInChI=1S/C17H14ClF5O2S/c1-15(2)11(8-12(18)17(21,22)23)16(15,14(24)25)7-3-4-9-5-6-10(26-9)13(19)20/h5-6,8,11,13H,7H2,1-2H3,(H,24,25)/t11-,16+/m1/s1
InChIKeyPVLRVMFAUYGUMZ-BZNIZROVSA-N
MW412.81 g/mol
LogP5.84
Rot. Bonds4

About trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 54210263) has the molecular formula C17H14ClF5O2S and a molecular weight of 412.81 g/mol. Its IUPAC name is trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID54210263
Molecular FormulaC17H14ClF5O2S
Molecular Weight412.81 g/mol
Exact Mass412.03
IUPAC Nametrans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C=C(Cl)C(F)(F)F)[C@@]1(CC#Cc1ccc(C(F)F)s1)C(=O)O
InChIInChI=1S/C17H14ClF5O2S/c1-15(2)11(8-12(18)17(21,22)23)16(15,14(24)25)7-3-4-9-5-6-10(26-9)13(19)20/h5-6,8,11,13H,7H2,1-2H3,(H,24,25)/t11-,16+/m1/s1
InChIKeyPVLRVMFAUYGUMZ-BZNIZROVSA-N
XLogP5.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.81
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 54210263) is trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](C=C(Cl)C(F)(F)F)[C@@]1(CC#Cc1ccc(C(F)F)s1)C(=O)O.
What is the InChIKey of trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is PVLRVMFAUYGUMZ-BZNIZROVSA-N. The full InChI is InChI=1S/C17H14ClF5O2S/c1-15(2)11(8-12(18)17(21,22)23)16(15,14(24)25)7-3-4-9-5-6-10(26-9)13(19)20/h5-6,8,11,13H,7H2,1-2H3,(H,24,25)/t11-,16+/m1/s1.
What are the key properties of trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 412.81 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 54210263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).