4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C13H21F3N2O3 — CID 104963923

IUPAC4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCCCC(F)(F)F)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)6-1-7-17-12(21)18-8-9-2-4-10(5-3-9)11(19)20/h9-10H,1-8H2,(H,19,20)(H2,17,18,21)
InChIKeyJWZGHIUCIIOBJL-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.52
Rot. Bonds6

About 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 104963923) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID104963923
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCCCC(F)(F)F)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)6-1-7-17-12(21)18-8-9-2-4-10(5-3-9)11(19)20/h9-10H,1-8H2,(H,19,20)(H2,17,18,21)
InChIKeyJWZGHIUCIIOBJL-UHFFFAOYSA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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
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
2-(Carbamoylamino)-2-[4-(trifluoromethyl)cyclohexyl]acetic acid
CID 162362208
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-[1-(2,2,2-Trifluoroethylcarbamoyl)piperidin-4-yl]propanoic acid
CID 55049325
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-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 104963923) is 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is O=C(NCCCC(F)(F)F)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JWZGHIUCIIOBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c14-13(15,16)6-1-7-17-12(21)18-8-9-2-4-10(5-3-9)11(19)20/h9-10H,1-8H2,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104963923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).