(2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine

C22H36ClFN2 — CID 58457417

IUPAC(2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CC=C(F)C(Cl)C2)CC1)NCC1CCCC1
InChIInChI=1S/C22H36ClFN2/c1-16(2)22(25-14-17-5-3-4-6-17)15-26-11-9-18(10-12-26)19-7-8-21(24)20(23)13-19/h7-8,16-18,20,22,25H,3-6,9-15H2,1-2H3/t20?,22-/m0/s1
InChIKeyCNYYKESQQAAITI-IAXKEJLGSA-N
MW383.00 g/mol
LogP5.29
Rot. Bonds7

About (2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine

(2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine (PubChem CID 58457417) has the molecular formula C22H36ClFN2 and a molecular weight of 383.00 g/mol. Its IUPAC name is (2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine
PubChem CID58457417
Molecular FormulaC22H36ClFN2
Molecular Weight383.00 g/mol
Exact Mass382.26
IUPAC Name(2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CC=C(F)C(Cl)C2)CC1)NCC1CCCC1
InChIInChI=1S/C22H36ClFN2/c1-16(2)22(25-14-17-5-3-4-6-17)15-26-11-9-18(10-12-26)19-7-8-21(24)20(23)13-19/h7-8,16-18,20,22,25H,3-6,9-15H2,1-2H3/t20?,22-/m0/s1
InChIKeyCNYYKESQQAAITI-IAXKEJLGSA-N
XLogP5.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.00
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine (CID 58457417) is (2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2=CC=C(F)C(Cl)C2)CC1)NCC1CCCC1.
What is the InChIKey of (2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine?
The InChIKey is CNYYKESQQAAITI-IAXKEJLGSA-N. The full InChI is InChI=1S/C22H36ClFN2/c1-16(2)22(25-14-17-5-3-4-6-17)15-26-11-9-18(10-12-26)19-7-8-21(24)20(23)13-19/h7-8,16-18,20,22,25H,3-6,9-15H2,1-2H3/t20?,22-/m0/s1.
What are the key properties of (2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine?
(2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine has a molecular weight of 383.00 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine is sourced from PubChem (CID 58457417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).