cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine

C16H30F2N2O — CID 174002661

IUPACcis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine
SMILESCC[C@H]1C[C@@H](O[C@H]2CCCC(F)(F)[C@@H]2N)CCN1C(C)C
InChIInChI=1S/C16H30F2N2O/c1-4-12-10-13(7-9-20(12)11(2)3)21-14-6-5-8-16(17,18)15(14)19/h11-15H,4-10,19H2,1-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyMSNKCCYNBTZGQO-ZQDZILKHSA-N
MW304.43 g/mol
LogP3.17
Rot. Bonds4

About cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine

cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine (PubChem CID 174002661) has the molecular formula C16H30F2N2O and a molecular weight of 304.43 g/mol. Its IUPAC name is cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine
PubChem CID174002661
Molecular FormulaC16H30F2N2O
Molecular Weight304.43 g/mol
Exact Mass304.23
IUPAC Namecis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine
SMILESCC[C@H]1C[C@@H](O[C@H]2CCCC(F)(F)[C@@H]2N)CCN1C(C)C
InChIInChI=1S/C16H30F2N2O/c1-4-12-10-13(7-9-20(12)11(2)3)21-14-6-5-8-16(17,18)15(14)19/h11-15H,4-10,19H2,1-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyMSNKCCYNBTZGQO-ZQDZILKHSA-N
XLogP3.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine?
The IUPAC name of cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine (CID 174002661) is cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine.
What is the SMILES notation for cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine?
The canonical SMILES for cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine is CC[C@H]1C[C@@H](O[C@H]2CCCC(F)(F)[C@@H]2N)CCN1C(C)C.
What is the InChIKey of cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine?
The InChIKey is MSNKCCYNBTZGQO-ZQDZILKHSA-N. The full InChI is InChI=1S/C16H30F2N2O/c1-4-12-10-13(7-9-20(12)11(2)3)21-14-6-5-8-16(17,18)15(14)19/h11-15H,4-10,19H2,1-3H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine?
cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine has a molecular weight of 304.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine is sourced from PubChem (CID 174002661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).