(3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine

C21H24ClFN2O — CID 58393987

IUPAC(3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
SMILESN[C@@H]1CCCN([C@H]2CCc3ccccc3[C@@H]2Oc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H24ClFN2O/c22-18-12-16(8-9-19(18)23)26-21-17-6-2-1-4-14(17)7-10-20(21)25-11-3-5-15(24)13-25/h1-2,4,6,8-9,12,15,20-21H,3,5,7,10-11,13,24H2/t15-,20+,21+/m1/s1
InChIKeyZISFLOOWZPEVNP-NQERJWCQSA-N
MW374.89 g/mol
LogP4.34
Rot. Bonds3

About (3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine

(3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine (PubChem CID 58393987) has the molecular formula C21H24ClFN2O and a molecular weight of 374.89 g/mol. Its IUPAC name is (3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
PubChem CID58393987
Molecular FormulaC21H24ClFN2O
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC Name(3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
SMILESN[C@@H]1CCCN([C@H]2CCc3ccccc3[C@@H]2Oc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H24ClFN2O/c22-18-12-16(8-9-19(18)23)26-21-17-6-2-1-4-14(17)7-10-20(21)25-11-3-5-15(24)13-25/h1-2,4,6,8-9,12,15,20-21H,3,5,7,10-11,13,24H2/t15-,20+,21+/m1/s1
InChIKeyZISFLOOWZPEVNP-NQERJWCQSA-N
XLogP4.34
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The IUPAC name of (3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine (CID 58393987) is (3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine.
What is the SMILES notation for (3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The canonical SMILES for (3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine is N[C@@H]1CCCN([C@H]2CCc3ccccc3[C@@H]2Oc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The InChIKey is ZISFLOOWZPEVNP-NQERJWCQSA-N. The full InChI is InChI=1S/C21H24ClFN2O/c22-18-12-16(8-9-19(18)23)26-21-17-6-2-1-4-14(17)7-10-20(21)25-11-3-5-15(24)13-25/h1-2,4,6,8-9,12,15,20-21H,3,5,7,10-11,13,24H2/t15-,20+,21+/m1/s1.
What are the key properties of (3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
(3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine has a molecular weight of 374.89 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2S)-1-(3-chloro-4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine is sourced from PubChem (CID 58393987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).