cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid

C11H16F3NO3 — CID 114092693

IUPACcis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-10(2)6(7(10)9(17)18)8(16)15-5-3-4-11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t6-,7+/m1/s1
InChIKeyWQOWKOLEUFADDM-RQJHMYQMSA-N
MW267.25 g/mol
LogP1.80
Rot. Bonds5

About cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 114092693) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID114092693
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-10(2)6(7(10)9(17)18)8(16)15-5-3-4-11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t6-,7+/m1/s1
InChIKeyWQOWKOLEUFADDM-RQJHMYQMSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-Cyclopentyl-2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 120696116
2-Methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43529728
2-[[3-(Trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868239
2-[[4-(Trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868339
2-[[2-(Trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868352
2-Methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid
CID 55175138
2-(2,2,2-Trifluoroethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60792519
3,3-Dimethyl-5-oxo-5-(2,2,2-trifluoroethylamino)pentanoic acid
CID 62935228
2-(3,3,3-Trifluoropropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 63226040
3,3-Dimethyl-5-oxo-5-(3,3,3-trifluoropropylamino)pentanoic acid
CID 63226042
2,2-Dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64834835
3-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834860

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid (CID 114092693) is cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCCC(F)(F)F.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is WQOWKOLEUFADDM-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-10(2)6(7(10)9(17)18)8(16)15-5-3-4-11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t6-,7+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 267.25 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114092693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).