1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid

C13H19F3N2O3 — CID 106216303

IUPAC1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)NC1(C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)12(6-7-12)18-10(21)17-8-11(9(19)20)4-2-1-3-5-11/h1-8H2,(H,19,20)(H2,17,18,21)
InChIKeyDKHIXEFHQVCVKW-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.42
Rot. Bonds4

About 1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid

1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106216303) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106216303
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)NC1(C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)12(6-7-12)18-10(21)17-8-11(9(19)20)4-2-1-3-5-11/h1-8H2,(H,19,20)(H2,17,18,21)
InChIKeyDKHIXEFHQVCVKW-UHFFFAOYSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

8-[(4,4-Dimethylcyclohexyl)carbamoylamino]-2-fluorooctanoic acid
CID 44131757
1-(2,2,2-Trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 16788400
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
2-[1-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexyl]acetic acid
CID 64699881
2-[1-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopentyl]acetic acid
CID 64700073
2-[1-(2,2,2-Trifluoroethylcarbamoylamino)cyclohexyl]acetic acid
CID 64701219
2-[1-(2,2,2-Trifluoroethylcarbamoylamino)cyclopentyl]acetic acid
CID 64701412
2-[1-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexyl]acetic acid
CID 64701671
2-[1-(3,3,3-Trifluoropropylcarbamoylamino)cyclohexyl]acetic acid
CID 64701681

Frequently Asked Questions

What is the IUPAC name of 1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 106216303) is 1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)NC1(C(F)(F)F)CC1.
What is the InChIKey of 1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DKHIXEFHQVCVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c14-13(15,16)12(6-7-12)18-10(21)17-8-11(9(19)20)4-2-1-3-5-11/h1-8H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 308.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106216303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).