2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H17F3N2O4 — CID 79266417

IUPAC2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NC1CCC(O)CC1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)6-16(5-9(18)19)10(20)15-7-1-3-8(17)4-2-7/h7-8,17H,1-6H2,(H,15,20)(H,18,19)
InChIKeyLRQDQEMJFFFMPT-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.95
Rot. Bonds4

About 2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266417) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266417
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NC1CCC(O)CC1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)6-16(5-9(18)19)10(20)15-7-1-3-8(17)4-2-7/h7-8,17H,1-6H2,(H,15,20)(H,18,19)
InChIKeyLRQDQEMJFFFMPT-UHFFFAOYSA-N
XLogP0.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[Oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266128
2-[(2-Hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266590
3,3,3-Trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid
CID 79798434
3,3,3-Trifluoro-2-[(2-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid
CID 79800988
2-[[(2-Hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 102633362
3,3,3-Trifluoro-2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 102633626
2-[(2-Methyloxan-4-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104004815
2-[(2-Hydroxycycloheptyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104281917
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
CID 107481634
(2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]hexanoic acid
CID 107481883
2-[[2-Hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]hexanoic acid
CID 107482029
2-[[2,2-Difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
CID 113964631

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266417) is 2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)NC1CCC(O)CC1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LRQDQEMJFFFMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c12-11(13,14)6-16(5-9(18)19)10(20)15-7-1-3-8(17)4-2-7/h7-8,17H,1-6H2,(H,15,20)(H,18,19).
What are the key properties of 2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 298.26 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).