2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid

C13H21F2NO3 — CID 114226195

IUPAC2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C13H21F2NO3/c1-8(2)10(12(18)19)7-16-11(17)9-4-3-5-13(14,15)6-9/h8-10H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCRNNQPZXMWGCPO-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.28
Rot. Bonds5

About 2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid

2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 114226195) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
PubChem CID114226195
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C13H21F2NO3/c1-8(2)10(12(18)19)7-16-11(17)9-4-3-5-13(14,15)6-9/h8-10H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCRNNQPZXMWGCPO-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid (CID 114226195) is 2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)C1CCCC(F)(F)C1)C(=O)O.
What is the InChIKey of 2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is CRNNQPZXMWGCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-8(2)10(12(18)19)7-16-11(17)9-4-3-5-13(14,15)6-9/h8-10H,3-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 277.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,3-difluorocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 114226195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).