4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C14H24F2N2O3 — CID 102630522

IUPAC4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)N(C)CC(F)F)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C14H24F2N2O3/c1-8-10(17-13(21)18(4)7-11(15)16)6-5-9(12(19)20)14(8,2)3/h8-11H,5-7H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyNASNRBPNKQVOKU-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.42
Rot. Bonds4

About 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102630522) has the molecular formula C14H24F2N2O3 and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102630522
Molecular FormulaC14H24F2N2O3
Molecular Weight306.35 g/mol
Exact Mass306.18
IUPAC Name4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)N(C)CC(F)F)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C14H24F2N2O3/c1-8-10(17-13(21)18(4)7-11(15)16)6-5-9(12(19)20)14(8,2)3/h8-11H,5-7H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyNASNRBPNKQVOKU-UHFFFAOYSA-N
XLogP2.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102630522) is 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1C(NC(=O)N(C)CC(F)F)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is NASNRBPNKQVOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N2O3/c1-8-10(17-13(21)18(4)7-11(15)16)6-5-9(12(19)20)14(8,2)3/h8-11H,5-7H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 306.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102630522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).