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

C11H16F3NO3 — CID 114129723

IUPACcis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC(CC(F)(F)F)NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H16F3NO3/c1-5(4-11(12,13)14)15-8(16)6-7(9(17)18)10(6,2)3/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/t5?,6-,7+/m1/s1
InChIKeyHLLRJPOMXWFAFB-FWPZAIACSA-N
MW267.25 g/mol
LogP1.80
Rot. Bonds4

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

cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 114129723) 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-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID114129723
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC(CC(F)(F)F)NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H16F3NO3/c1-5(4-11(12,13)14)15-8(16)6-7(9(17)18)10(6,2)3/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/t5?,6-,7+/m1/s1
InChIKeyHLLRJPOMXWFAFB-FWPZAIACSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (CID 114129723) is cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is CC(CC(F)(F)F)NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is HLLRJPOMXWFAFB-FWPZAIACSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-5(4-11(12,13)14)15-8(16)6-7(9(17)18)10(6,2)3/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/t5?,6-,7+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-(4,4,4-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 267.25 g/mol, XLogP of 1.80, 4 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-trifluorobutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114129723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).