1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid

C10H14F3NO3 — CID 24706594

IUPAC1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C10H14F3NO3/c11-10(12,13)6-7(15)14-9(8(16)17)4-2-1-3-5-9/h1-6H2,(H,14,15)(H,16,17)
InChIKeyQKGMQBRRSMECPN-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.84
Rot. Bonds3

About 1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid

1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 24706594) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid
PubChem CID24706594
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C10H14F3NO3/c11-10(12,13)6-7(15)14-9(8(16)17)4-2-1-3-5-9/h1-6H2,(H,14,15)(H,16,17)
InChIKeyQKGMQBRRSMECPN-UHFFFAOYSA-N
XLogP1.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid (CID 24706594) is 1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid is O=C(CC(F)(F)F)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is QKGMQBRRSMECPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c11-10(12,13)6-7(15)14-9(8(16)17)4-2-1-3-5-9/h1-6H2,(H,14,15)(H,16,17).
What are the key properties of 1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid?
1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 253.22 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24706594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).