1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C12H18F4N2O3 — CID 106295161

IUPAC1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)NCC(F)(F)C(F)F
InChIInChI=1S/C12H18F4N2O3/c13-8(14)12(15,16)7-18-10(21)17-6-11(9(19)20)4-2-1-3-5-11/h8H,1-7H2,(H,19,20)(H2,17,18,21)
InChIKeyJMQOFDNIDKDBEV-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.22
Rot. Bonds6

About 1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106295161) has the molecular formula C12H18F4N2O3 and a molecular weight of 314.28 g/mol. Its IUPAC name is 1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID106295161
Molecular FormulaC12H18F4N2O3
Molecular Weight314.28 g/mol
Exact Mass314.13
IUPAC Name1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)NCC(F)(F)C(F)F
InChIInChI=1S/C12H18F4N2O3/c13-8(14)12(15,16)7-18-10(21)17-6-11(9(19)20)4-2-1-3-5-11/h8H,1-7H2,(H,19,20)(H2,17,18,21)
InChIKeyJMQOFDNIDKDBEV-UHFFFAOYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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
1-[(Hydrazinecarbonylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68891632
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
4-[2-(2,2,2-Trifluoroethylcarbamoylamino)ethyl]heptanoic acid
CID 64345950
4-[2-(3,3,3-Trifluoropropylcarbamoylamino)ethyl]heptanoic acid
CID 64347725
2-[1-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexyl]acetic acid
CID 64699881
2-[1-(2,2,2-Trifluoroethylcarbamoylamino)cyclohexyl]acetic acid
CID 64701219
2-[1-(3,3,3-Trifluoropropylcarbamoylamino)cyclohexyl]acetic acid
CID 64701681
2-[1-(3,3,3-Trifluoropropylcarbamoylamino)cyclopentyl]acetic acid
CID 64701682
2-(3,3,3-Trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 64815988

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 106295161) is 1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)NCC(F)(F)C(F)F.
What is the InChIKey of 1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JMQOFDNIDKDBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4N2O3/c13-8(14)12(15,16)7-18-10(21)17-6-11(9(19)20)4-2-1-3-5-11/h8H,1-7H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 314.28 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106295161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).