2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid

C12H20F3NO2 — CID 103249956

IUPAC2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(NCC(C(=O)O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H20F3NO2/c1-8(9-5-3-2-4-6-9)16-7-10(11(17)18)12(13,14)15/h8-10,16H,2-7H2,1H3,(H,17,18)
InChIKeySFSSHZUGZDDGLD-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.81
Rot. Bonds5

About 2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid

2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103249956) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103249956
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(NCC(C(=O)O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H20F3NO2/c1-8(9-5-3-2-4-6-9)16-7-10(11(17)18)12(13,14)15/h8-10,16H,2-7H2,1H3,(H,17,18)
InChIKeySFSSHZUGZDDGLD-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-Trifluoro-3-(undecan-2-ylamino)butanoic acid
CID 88587797
N,4-dimethylcyclohexan-1-amine;2,2,2-trifluoroacetic acid
CID 123293491
3-(Cyclohexylamino)-2-fluoro-2-methylpropanoic acid
CID 123573302
4,4,4-Trifluoro-3-(3-methylpentylamino)butanoic acid
CID 143432513
2-[(Cyclohexylamino)methyl]-3-fluoro-2-(fluoromethyl)propanoic acid
CID 150445731
N'-(3-cyclohexylpropyl)propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 171932272
N-(cyclohexylmethyl)cyclohexanamine;2,2,2-trifluoroacetic acid
CID 177729339
3-[Cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 55148447
3-[(4-Ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid
CID 63075078
Ethyl 3-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate
CID 64754073
2-[[4-(Trifluoromethyl)cyclohexyl]amino]propanoic acid
CID 64754675
Methyl 3-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate
CID 64755062

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 103249956) is 2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid is CC(NCC(C(=O)O)C(F)(F)F)C1CCCCC1.
What is the InChIKey of 2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is SFSSHZUGZDDGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-8(9-5-3-2-4-6-9)16-7-10(11(17)18)12(13,14)15/h8-10,16H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclohexylethylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103249956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).