4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C17H22F4N2O4 — CID 167910829

IUPAC4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnccc1CNCC1(F)CCC(C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN2O2.C2HF3O2/c1-11-8-17-7-4-13(11)9-18-10-15(16)5-2-12(3-6-15)14(19)20;3-2(4,5)1(6)7/h4,7-8,12,18H,2-3,5-6,9-10H2,1H3,(H,19,20);(H,6,7)
InChIKeyFMIKTTGILRPFOK-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.10
Rot. Bonds5

About 4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167910829) has the molecular formula C17H22F4N2O4 and a molecular weight of 394.37 g/mol. Its IUPAC name is 4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167910829
Molecular FormulaC17H22F4N2O4
Molecular Weight394.37 g/mol
Exact Mass394.15
IUPAC Name4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnccc1CNCC1(F)CCC(C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN2O2.C2HF3O2/c1-11-8-17-7-4-13(11)9-18-10-15(16)5-2-12(3-6-15)14(19)20;3-2(4,5)1(6)7/h4,7-8,12,18H,2-3,5-6,9-10H2,1H3,(H,19,20);(H,6,7)
InChIKeyFMIKTTGILRPFOK-UHFFFAOYSA-N
XLogP3.10
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167910829) is 4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1cnccc1CNCC1(F)CCC(C(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FMIKTTGILRPFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2.C2HF3O2/c1-11-8-17-7-4-13(11)9-18-10-15(16)5-2-12(3-6-15)14(19)20;3-2(4,5)1(6)7/h4,7-8,12,18H,2-3,5-6,9-10H2,1H3,(H,19,20);(H,6,7).
What are the key properties of 4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 394.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167910829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).