2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid

C12H19F2NO3 — CID 175176785

IUPAC2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid
SMILESCC(=O)N(C)C(CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C12H19F2NO3/c1-8(16)15(2)10(11(17)18)7-9-3-5-12(13,14)6-4-9/h9-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyMAWGPNRFMPUZQN-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.13
Rot. Bonds4

About 2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid

2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid (PubChem CID 175176785) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid
PubChem CID175176785
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid
SMILESCC(=O)N(C)C(CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C12H19F2NO3/c1-8(16)15(2)10(11(17)18)7-9-3-5-12(13,14)6-4-9/h9-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyMAWGPNRFMPUZQN-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid (CID 175176785) is 2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid is CC(=O)N(C)C(CC1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of 2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid?
The InChIKey is MAWGPNRFMPUZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-8(16)15(2)10(11(17)18)7-9-3-5-12(13,14)6-4-9/h9-10H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid?
2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid has a molecular weight of 263.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-3-(4,4-difluorocyclohexyl)propanoic acid is sourced from PubChem (CID 175176785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).