1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C12H19F3N2O3 — CID 115436907

IUPAC1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCCC(F)(F)F)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)6-7-16-10(20)17-8-11(9(18)19)4-2-1-3-5-11/h1-8H2,(H,18,19)(H2,16,17,20)
InChIKeyOELASYGSVXGJOR-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.27
Rot. Bonds5

About 1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436907) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID115436907
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCCC(F)(F)F)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)6-7-16-10(20)17-8-11(9(18)19)4-2-1-3-5-11/h1-8H2,(H,18,19)(H2,16,17,20)
InChIKeyOELASYGSVXGJOR-UHFFFAOYSA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-[(methylcarbamoylamino)methyl]decanoic acid
CID 23326911
8-[(4,4-Dimethylcyclohexyl)carbamoylamino]-2-fluorooctanoic acid
CID 44131757
2-Fluoro-8-(spiro[4.5]decan-8-ylcarbamoylamino)octanoic acid
CID 44131923
1-[(Hydrazinecarbonylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68891632
3-(3,3,3-Trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55175732
2-[1-[(2,2,2-Trifluoroethylcarbamoylamino)methyl]cyclohexyl]acetic acid
CID 61659928
2-[1-[[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexyl]acetic acid
CID 61660070
2-[1-[(3,3,3-Trifluoropropylcarbamoylamino)methyl]cyclohexyl]acetic acid
CID 63227864
1-(3,3,3-Trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63228044
4-[2-(2,2,2-Trifluoroethylcarbamoylamino)ethyl]heptanoic acid
CID 64345950
4-[2-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]heptanoic acid
CID 64346541
4-[2-(3,3,3-Trifluoropropylcarbamoylamino)ethyl]heptanoic acid
CID 64347725

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 115436907) is 1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is O=C(NCCC(F)(F)F)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OELASYGSVXGJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)6-7-16-10(20)17-8-11(9(18)19)4-2-1-3-5-11/h1-8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3,3-trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).