4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C12H18F4N2O3 — CID 106294923

IUPAC4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)NCC(F)(F)C(F)F
InChIInChI=1S/C12H18F4N2O3/c13-10(14)12(15,16)6-18-11(21)17-5-7-1-3-8(4-2-7)9(19)20/h7-8,10H,1-6H2,(H,19,20)(H2,17,18,21)
InChIKeyNMPIWVHXMRTIIV-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.08
Rot. Bonds6

About 4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106294923) has the molecular formula C12H18F4N2O3 and a molecular weight of 314.28 g/mol. Its IUPAC name is 4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID106294923
Molecular FormulaC12H18F4N2O3
Molecular Weight314.28 g/mol
Exact Mass314.13
IUPAC Name4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)NCC(F)(F)C(F)F
InChIInChI=1S/C12H18F4N2O3/c13-10(14)12(15,16)6-18-11(21)17-5-7-1-3-8(4-2-7)9(19)20/h7-8,10H,1-6H2,(H,19,20)(H2,17,18,21)
InChIKeyNMPIWVHXMRTIIV-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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

(1r,4r)-4-[(Trifluoroacetamido)methyl]cyclohexane-1-carboxylic acid
CID 14788219
4-[(Hydrazinecarbonylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 21899868
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-Difluorocyclohexyl)carbamoylamino]-2-fluorooctanoic acid
CID 44131761
4-[[(2,2,2-Trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 54015806
4-[(Methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate
CID 91073991
8-[(2,3,4,5,6-Pentafluorocyclohexanecarbonyl)amino]octanoic acid
CID 145814272
4-Methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 16784083
1-(2,2,2-Trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 16788400
3-(2,2,2-Trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55146543
7-(3,3,3-Trifluoropropylcarbamoylamino)heptanoic acid
CID 55174953
4-(3,3,3-Trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55175145

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 106294923) is 4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)NCC(F)(F)C(F)F.
What is the InChIKey of 4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NMPIWVHXMRTIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4N2O3/c13-10(14)12(15,16)6-18-11(21)17-5-7-1-3-8(4-2-7)9(19)20/h7-8,10H,1-6H2,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 314.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106294923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).