trans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid

C11H16F3NO3 — CID 93378149

IUPACtrans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C11H16F3NO3/c1-2-3-4-15(6-11(12,13)14)9(16)7-5-8(7)10(17)18/h7-8H,2-6H2,1H3,(H,17,18)/t7-,8-/m0/s1
InChIKeyFQMFWQXPBDLZKQ-YUMQZZPRSA-N
MW267.25 g/mol
LogP1.90
Rot. Bonds6

About trans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93378149) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is trans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93378149
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nametrans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C11H16F3NO3/c1-2-3-4-15(6-11(12,13)14)9(16)7-5-8(7)10(17)18/h7-8H,2-6H2,1H3,(H,17,18)/t7-,8-/m0/s1
InChIKeyFQMFWQXPBDLZKQ-YUMQZZPRSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 93378149) is trans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid is CCCCN(CC(F)(F)F)C(=O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is FQMFWQXPBDLZKQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-2-3-4-15(6-11(12,13)14)9(16)7-5-8(7)10(17)18/h7-8H,2-6H2,1H3,(H,17,18)/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 267.25 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93378149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).