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

C14H24F3NOS — CID 129381561

IUPACcis-(1R,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-NWDGAFQWSA-N
MW311.41 g/mol
LogP3.61
Rot. Bonds4

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

cis-(1R,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 129381561) has the molecular formula C14H24F3NOS and a molecular weight of 311.41 g/mol. Its IUPAC name is cis-(1R,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID129381561
Molecular FormulaC14H24F3NOS
Molecular Weight311.41 g/mol
Exact Mass311.15
IUPAC Namecis-(1R,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-NWDGAFQWSA-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 cis-(1R,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of cis-(1R,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine (CID 129381561) is cis-(1R,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for cis-(1R,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for cis-(1R,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 cis-(1R,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is RBZPUAQPNVQIKY-NWDGAFQWSA-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 cis-(1R,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
cis-(1R,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 cis-(1R,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 129381561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).