3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid

C12H20F3NO2 — CID 55148447

IUPAC3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCN(CC1CCCCC1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-16(8-9-5-3-2-4-6-9)10(7-11(17)18)12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyHSIGHALVVYXDNS-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.90
Rot. Bonds5

About 3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid

3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 55148447) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID55148447
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCN(CC1CCCCC1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-16(8-9-5-3-2-4-6-9)10(7-11(17)18)12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyHSIGHALVVYXDNS-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid (CID 55148447) is 3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid is CN(CC1CCCCC1)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is HSIGHALVVYXDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-16(8-9-5-3-2-4-6-9)10(7-11(17)18)12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid?
3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexylmethyl(methyl)amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 55148447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).