(3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine

C21H24ClFN2O — CID 58393859

IUPAC(3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
SMILESN[C@H]1CCCN([C@H]2CCc3ccccc3[C@@H]2Oc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C21H24ClFN2O/c22-15-10-16(23)12-18(11-15)26-21-19-6-2-1-4-14(19)7-8-20(21)25-9-3-5-17(24)13-25/h1-2,4,6,10-12,17,20-21H,3,5,7-9,13,24H2/t17-,20-,21-/m0/s1
InChIKeyUTFVWNIZLVJCOB-YYWHXJBOSA-N
MW374.89 g/mol
LogP4.34
Rot. Bonds3

About (3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine

(3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine (PubChem CID 58393859) has the molecular formula C21H24ClFN2O and a molecular weight of 374.89 g/mol. Its IUPAC name is (3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
PubChem CID58393859
Molecular FormulaC21H24ClFN2O
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC Name(3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
SMILESN[C@H]1CCCN([C@H]2CCc3ccccc3[C@@H]2Oc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C21H24ClFN2O/c22-15-10-16(23)12-18(11-15)26-21-19-6-2-1-4-14(19)7-8-20(21)25-9-3-5-17(24)13-25/h1-2,4,6,10-12,17,20-21H,3,5,7-9,13,24H2/t17-,20-,21-/m0/s1
InChIKeyUTFVWNIZLVJCOB-YYWHXJBOSA-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 (3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The IUPAC name of (3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine (CID 58393859) is (3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine is N[C@H]1CCCN([C@H]2CCc3ccccc3[C@@H]2Oc2cc(F)cc(Cl)c2)C1.
What is the InChIKey of (3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The InChIKey is UTFVWNIZLVJCOB-YYWHXJBOSA-N. The full InChI is InChI=1S/C21H24ClFN2O/c22-15-10-16(23)12-18(11-15)26-21-19-6-2-1-4-14(19)7-8-20(21)25-9-3-5-17(24)13-25/h1-2,4,6,10-12,17,20-21H,3,5,7-9,13,24H2/t17-,20-,21-/m0/s1.
What are the key properties of (3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
(3S)-1-[(1S,2S)-1-(3-chloro-5-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 (3S)-1-[(1S,2S)-1-(3-chloro-5-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine is sourced from PubChem (CID 58393859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).