4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid

C9H14F3NO2 — CID 60809885

IUPAC4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)5-13-7-3-1-6(2-4-7)8(14)15/h6-7,13H,1-5H2,(H,14,15)
InChIKeyKLGRRLCGCPZXRQ-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.78
Rot. Bonds3

About 4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid

4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid (PubChem CID 60809885) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
PubChem CID60809885
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)5-13-7-3-1-6(2-4-7)8(14)15/h6-7,13H,1-5H2,(H,14,15)
InChIKeyKLGRRLCGCPZXRQ-UHFFFAOYSA-N
XLogP1.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Acetamidocyclohexane-1-carboxylic acid
CID 14788214
4-(Hexadecylamino)cyclohexane-1-carboxylic acid
CID 44279625
4-Cyclopentaneamidocyclohexane-1-carboxylic acid
CID 21572331
4-(2-Cyclopentylacetamido)cyclohexane-1-carboxylic acid
CID 47003024
Cis-4-(methylamino)cyclohexanecarboxylic acid
CID 429561
Methyl trans-4-(2,2,2-trifluoroacetamido)cyclohexanecarboxylate
CID 4053992
Methyl trans-4-(2,2,3,3,4,4,4-heptafluorobutanamido)cyclohexanecarboxylate
CID 91697744
Methyl trans-4-(2,2,3,3,3-pentafluoropropanamido)cyclohexanecarboxylate
CID 91697745
cis-(1S,2R)-2-(ethylamino)-5,5-difluorocyclohexane-1-carboxylic acid
CID 67155186
(1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid
CID 68700713
4-Amino-1-fluorocyclohexane-1-carboxylic acid
CID 71757909
4-[[3,3,3-Trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 88611489

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid (CID 60809885) is 4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCC(F)(F)F)CC1.
What is the InChIKey of 4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is KLGRRLCGCPZXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c10-9(11,12)5-13-7-3-1-6(2-4-7)8(14)15/h6-7,13H,1-5H2,(H,14,15).
What are the key properties of 4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 225.21 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60809885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).