2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid

C15H18F3NO2 — CID 105401946

IUPAC2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)CCCCC1c1ccccc1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)10-19-14(13(20)21)9-5-4-8-12(14)11-6-2-1-3-7-11/h1-3,6-7,12,19H,4-5,8-10H2,(H,20,21)
InChIKeyUZZIZCUKAXZAQA-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.32
Rot. Bonds4

About 2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid

2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid (PubChem CID 105401946) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
PubChem CID105401946
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)CCCCC1c1ccccc1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)10-19-14(13(20)21)9-5-4-8-12(14)11-6-2-1-3-7-11/h1-3,6-7,12,19H,4-5,8-10H2,(H,20,21)
InChIKeyUZZIZCUKAXZAQA-UHFFFAOYSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexyl]methanol
CID 105403081
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353
methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate
CID 105401936
trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
CID 34176616
1-(cyclopropylamino)-2-phenylcyclohexane-1-carboxamide
CID 105401815
ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate
CID 105401874
ethyl 1-(cyclopropylamino)-2-phenylcyclohexane-1-carboxylate
CID 105401878
2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid
CID 40501081
N-methyl-2-phenyl-1-(trifluoromethyl)cyclohexan-1-amine
CID 105403349
1-(benzylamino)-2-methylcyclopentane-1-carboxylic acid
CID 65045391
1-[[2-(2-chlorophenyl)acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294678
1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 16788652

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid (CID 105401946) is 2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid is O=C(O)C1(NCC(F)(F)F)CCCCC1c1ccccc1.
What is the InChIKey of 2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is UZZIZCUKAXZAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-15(17,18)10-19-14(13(20)21)9-5-4-8-12(14)11-6-2-1-3-7-11/h1-3,6-7,12,19H,4-5,8-10H2,(H,20,21).
What are the key properties of 2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 301.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 105401946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).