5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid

C13H22F3NO2 — CID 60998582

IUPAC5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(C)C)C(NCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C13H22F3NO2/c1-8(2)10-5-4-9(3)6-12(10,11(18)19)17-7-13(14,15)16/h8-10,17H,4-7H2,1-3H3,(H,18,19)
InChIKeyMMWJWNLRXRHOLM-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.05
Rot. Bonds4

About 5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid

5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid (PubChem CID 60998582) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
PubChem CID60998582
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(C)C)C(NCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C13H22F3NO2/c1-8(2)10-5-4-9(3)6-12(10,11(18)19)17-7-13(14,15)16/h8-10,17H,4-7H2,1-3H3,(H,18,19)
InChIKeyMMWJWNLRXRHOLM-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4,4-Difluoropentyl)piperidine-2-carboxylic acid
CID 18446268
2-(4,4-Difluorocyclohexyl)-2-(methylamino)acetic acid
CID 58137936
(2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid
CID 59115730
Methyl 1-(propan-2-ylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64757019
Methyl 1-(ethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64757218
(2S)-2-(4,4-difluorocyclohexyl)-2-(methylamino)acetic acid;hydrochloride
CID 69435690
4-(5-Fluoropentyl)-2-methylpiperidine-2-carboxylic acid
CID 69472415
4-(5,5-Difluoropentyl)-2-methylpiperidine-2-carboxylic acid
CID 69476522
2-[2,4-Dimethyl-6-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid
CID 70185374
2-(Propan-2-ylamino)-5-(trifluoromethyl)adamantane-2-carboxylic acid
CID 89959763
2-Acetamido-2-[2-(trifluoromethyl)cyclohexyl]acetic acid
CID 117799748
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid
CID 141723735

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid (CID 60998582) is 5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid is CC1CCC(C(C)C)C(NCC(F)(F)F)(C(=O)O)C1.
What is the InChIKey of 5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is MMWJWNLRXRHOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-8(2)10-5-4-9(3)6-12(10,11(18)19)17-7-13(14,15)16/h8-10,17H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60998582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).