trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine

C13H16F3N — CID 94603912

IUPACtrans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESN[C@@H]1CCCC[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3N/c14-13(15,16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1,3,5,7,10,12H,2,4,6,8,17H2/t10-,12+/m0/s1
InChIKeyPUQDPGWQKAXIJC-CMPLNLGQSA-N
MW243.27 g/mol
LogP3.69
Rot. Bonds1

About trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine

trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine (PubChem CID 94603912) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine
PubChem CID94603912
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Nametrans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESN[C@@H]1CCCC[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3N/c14-13(15,16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1,3,5,7,10,12H,2,4,6,8,17H2/t10-,12+/m0/s1
InChIKeyPUQDPGWQKAXIJC-CMPLNLGQSA-N
XLogP3.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The IUPAC name of trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine (CID 94603912) is trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine is N[C@@H]1CCCC[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The InChIKey is PUQDPGWQKAXIJC-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H16F3N/c14-13(15,16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1,3,5,7,10,12H,2,4,6,8,17H2/t10-,12+/m0/s1.
What are the key properties of trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine?
trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine has a molecular weight of 243.27 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine is sourced from PubChem (CID 94603912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).