2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride

C10H18Cl2F3NO2 — CID 142750460

IUPAC2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1CCCCC1CNCC(F)(F)F
InChIInChI=1S/C10H16F3NO2.2ClH/c11-10(12,13)6-14-5-7-3-1-2-4-8(7)9(15)16;;/h7-8,14H,1-6H2,(H,15,16);2*1H
InChIKeyTYMBYLNPSNNCMF-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.87
Rot. Bonds4

About 2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride

2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride (PubChem CID 142750460) has the molecular formula C10H18Cl2F3NO2 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride
PubChem CID142750460
Molecular FormulaC10H18Cl2F3NO2
Molecular Weight312.16 g/mol
Exact Mass311.07
IUPAC Name2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1CCCCC1CNCC(F)(F)F
InChIInChI=1S/C10H16F3NO2.2ClH/c11-10(12,13)6-14-5-7-3-1-2-4-8(7)9(15)16;;/h7-8,14H,1-6H2,(H,15,16);2*1H
InChIKeyTYMBYLNPSNNCMF-UHFFFAOYSA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R,3R)-3-methyl-1-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]acetic acid
CID 9835106
2-[1-[(4,4,4-Trifluorobutylamino)methyl]cyclohexyl]acetic acid;hydrochloride
CID 9858153
2-[1-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic Acid
CID 9858154
2-[1-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]acetic Acid
CID 9899765
2-[(3R,5S)-3,5-dimethyl-1-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]acetic acid
CID 9900378
2-[(1R,3R)-3-methyl-1-[(3,3,3-trifluoropropylamino)methyl]cyclohexyl]acetic acid
CID 9900379
2-[(3R,5S)-3,5-dimethyl-1-[(3,3,3-trifluoropropylamino)methyl]cyclohexyl]acetic acid
CID 9900778
2-[1-[(3,3,3-trifluoropropylamino)methyl]cyclohexyl]acetic Acid
CID 9921517
2-[(1R,3R)-3-methyl-1-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid
CID 9944007
2-[(3R,5S)-3,5-dimethyl-1-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid
CID 9944485
2-[(2,2,2-Trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid
CID 65896174
4-Cyclohexyl-piperidine-4-carboxylic acid trifluoroacetate
CID 66987609

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride?
The IUPAC name of 2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride (CID 142750460) is 2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride.
What is the SMILES notation for 2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride?
The canonical SMILES for 2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)C1CCCCC1CNCC(F)(F)F.
What is the InChIKey of 2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride?
The InChIKey is TYMBYLNPSNNCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2.2ClH/c11-10(12,13)6-14-5-7-3-1-2-4-8(7)9(15)16;;/h7-8,14H,1-6H2,(H,15,16);2*1H.
What are the key properties of 2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride?
2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride has a molecular weight of 312.16 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid;dihydrochloride is sourced from PubChem (CID 142750460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).