(3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine

C12H20F3NO — CID 170214821

IUPAC(3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine
SMILESFC(F)(F)C1CCC(N[C@H]2CCCOC2)CC1
InChIInChI=1S/C12H20F3NO/c13-12(14,15)9-3-5-10(6-4-9)16-11-2-1-7-17-8-11/h9-11,16H,1-8H2/t9?,10?,11-/m0/s1
InChIKeyCJSRCMMSCIDCHT-ILDUYXDCSA-N
MW251.29 g/mol
LogP2.88
Rot. Bonds2

About (3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine

(3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine (PubChem CID 170214821) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is (3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine.

Molecular Properties

Compound Name(3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine
PubChem CID170214821
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name(3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine
SMILESFC(F)(F)C1CCC(N[C@H]2CCCOC2)CC1
InChIInChI=1S/C12H20F3NO/c13-12(14,15)9-3-5-10(6-4-9)16-11-2-1-7-17-8-11/h9-11,16H,1-8H2/t9?,10?,11-/m0/s1
InChIKeyCJSRCMMSCIDCHT-ILDUYXDCSA-N
XLogP2.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine?
The IUPAC name of (3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine (CID 170214821) is (3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine.
What is the SMILES notation for (3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine?
The canonical SMILES for (3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine is FC(F)(F)C1CCC(N[C@H]2CCCOC2)CC1.
What is the InChIKey of (3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine?
The InChIKey is CJSRCMMSCIDCHT-ILDUYXDCSA-N. The full InChI is InChI=1S/C12H20F3NO/c13-12(14,15)9-3-5-10(6-4-9)16-11-2-1-7-17-8-11/h9-11,16H,1-8H2/t9?,10?,11-/m0/s1.
What are the key properties of (3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine?
(3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine has a molecular weight of 251.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(trifluoromethyl)cyclohexyl]oxan-3-amine is sourced from PubChem (CID 170214821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).