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

C12H20F3NO2 — CID 63069162

IUPAC3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCN(C1CCCCCC1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-16(9-6-4-2-3-5-7-9)10(8-11(17)18)12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyZJFVQHOKUFHYIS-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.05
Rot. Bonds4

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

3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 63069162) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID63069162
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCN(C1CCCCCC1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-16(9-6-4-2-3-5-7-9)10(8-11(17)18)12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyZJFVQHOKUFHYIS-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
CID 43753188
3-amino-4-[cyclohexyl(methyl)amino]butanoic acid
CID 115241626
4-[cyclopentyl(methyl)amino]-3-hydroxybutanoic acid
CID 82778087
3-[cyclopropyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
CID 63067633
3-cyclohexyl-4,4,4-trifluorobutanoic acid
CID 63155372
2-[cyclohexyl(methyl)amino]propanoic acid
CID 22906743
4-[cycloheptyl(methyl)amino]pentan-2-one
CID 64696664
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736
4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid
CID 63707539
3-[3-(dimethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid
CID 55225240
4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 63067096
3-cyclohexylsulfanyl-4,4,4-trifluorobutanoic acid
CID 63098437

Frequently Asked Questions

What is the IUPAC name of 3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid (CID 63069162) is 3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid is CN(C1CCCCCC1)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is ZJFVQHOKUFHYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-16(9-6-4-2-3-5-7-9)10(8-11(17)18)12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid?
3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 267.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63069162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).