trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine

C14H24F3NOS — CID 129381562

IUPACtrans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESCSC1(CN[C@H]2CCC[C@H](C(F)(F)F)C2)CCOCC1
InChIInChI=1S/C14H24F3NOS/c1-20-13(5-7-19-8-6-13)10-18-12-4-2-3-11(9-12)14(15,16)17/h11-12,18H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyRBZPUAQPNVQIKY-RYUDHWBXSA-N
MW311.41 g/mol
LogP3.61
Rot. Bonds4

About trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine

trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 129381562) has the molecular formula C14H24F3NOS and a molecular weight of 311.41 g/mol. Its IUPAC name is trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID129381562
Molecular FormulaC14H24F3NOS
Molecular Weight311.41 g/mol
Exact Mass311.15
IUPAC Nametrans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESCSC1(CN[C@H]2CCC[C@H](C(F)(F)F)C2)CCOCC1
InChIInChI=1S/C14H24F3NOS/c1-20-13(5-7-19-8-6-13)10-18-12-4-2-3-11(9-12)14(15,16)17/h11-12,18H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyRBZPUAQPNVQIKY-RYUDHWBXSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine (CID 129381562) is trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine is CSC1(CN[C@H]2CCC[C@H](C(F)(F)F)C2)CCOCC1.
What is the InChIKey of trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is RBZPUAQPNVQIKY-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H24F3NOS/c1-20-13(5-7-19-8-6-13)10-18-12-4-2-3-11(9-12)14(15,16)17/h11-12,18H,2-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 311.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 129381562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).