4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid

C13H22F3NO2 — CID 116536174

IUPAC4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(CCCC(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H22F3NO2/c1-9(3-2-8-13(14,15)16)17-11-6-4-10(5-7-11)12(18)19/h9-11,17H,2-8H2,1H3,(H,18,19)
InChIKeyZGIYXSFSDGMKLT-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.34
Rot. Bonds6

About 4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid

4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 116536174) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid
PubChem CID116536174
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(CCCC(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H22F3NO2/c1-9(3-2-8-13(14,15)16)17-11-6-4-10(5-7-11)12(18)19/h9-11,17H,2-8H2,1H3,(H,18,19)
InChIKeyZGIYXSFSDGMKLT-UHFFFAOYSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid (CID 116536174) is 4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid is CC(CCCC(F)(F)F)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is ZGIYXSFSDGMKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-9(3-2-8-13(14,15)16)17-11-6-4-10(5-7-11)12(18)19/h9-11,17H,2-8H2,1H3,(H,18,19).
What are the key properties of 4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid?
4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116536174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).