cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C13H11F4NO4 — CID 40535923

IUPACcis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)Nc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C13H11F4NO4/c14-12(15)13(16,17)22-7-3-1-2-6(4-7)18-10(19)8-5-9(8)11(20)21/h1-4,8-9,12H,5H2,(H,18,19)(H,20,21)/t8-,9+/m1/s1
InChIKeyFEWTZJMQDFMOPU-BDAKNGLRSA-N
MW321.23 g/mol
LogP2.58
Rot. Bonds6

About cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 40535923) has the molecular formula C13H11F4NO4 and a molecular weight of 321.23 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID40535923
Molecular FormulaC13H11F4NO4
Molecular Weight321.23 g/mol
Exact Mass321.06
IUPAC Namecis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)Nc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C13H11F4NO4/c14-12(15)13(16,17)22-7-3-1-2-6(4-7)18-10(19)8-5-9(8)11(20)21/h1-4,8-9,12H,5H2,(H,18,19)(H,20,21)/t8-,9+/m1/s1
InChIKeyFEWTZJMQDFMOPU-BDAKNGLRSA-N
XLogP2.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 53270434
1-N-(3-methoxyphenyl)-2-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143378
cis-(1S,2R)-2-[(3-hydroxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 11877929
3-[[3-(difluoromethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103550191
2-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270444
trans-(1S,2S)-2-[(3-sulfamoylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93365685
cis-(1S,2R)-2-[[3-(methoxymethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 93366056
cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 51412984
4-methyl-2-[(3-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390373
cis-(1R,2S)-2-(pyridin-4-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93346846
2-[[3-(methanesulfonamido)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60940520
2-[(3-methylsulfonylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791259

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 40535923) is cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1C(=O)Nc1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is FEWTZJMQDFMOPU-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H11F4NO4/c14-12(15)13(16,17)22-7-3-1-2-6(4-7)18-10(19)8-5-9(8)11(20)21/h1-4,8-9,12H,5H2,(H,18,19)(H,20,21)/t8-,9+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 321.23 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 40535923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).