1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine

C19H28ClFN2O — CID 171167483

IUPAC1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine
SMILESCCOc1c(F)cc([C@H](C2CCCCC2)N2CCNCC2)cc1Cl
InChIInChI=1S/C19H28ClFN2O/c1-2-24-19-16(20)12-15(13-17(19)21)18(14-6-4-3-5-7-14)23-10-8-22-9-11-23/h12-14,18,22H,2-11H2,1H3/t18-/m0/s1
InChIKeyQBFANOXZAFZIQN-SFHVURJKSA-N
MW354.90 g/mol
LogP4.40
Rot. Bonds5

About 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine

1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine (PubChem CID 171167483) has the molecular formula C19H28ClFN2O and a molecular weight of 354.90 g/mol. Its IUPAC name is 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine
PubChem CID171167483
Molecular FormulaC19H28ClFN2O
Molecular Weight354.90 g/mol
Exact Mass354.19
IUPAC Name1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine
SMILESCCOc1c(F)cc([C@H](C2CCCCC2)N2CCNCC2)cc1Cl
InChIInChI=1S/C19H28ClFN2O/c1-2-24-19-16(20)12-15(13-17(19)21)18(14-6-4-3-5-7-14)23-10-8-22-9-11-23/h12-14,18,22H,2-11H2,1H3/t18-/m0/s1
InChIKeyQBFANOXZAFZIQN-SFHVURJKSA-N
XLogP4.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine
CID 171177883
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171295925
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine
CID 171295923
1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171167386
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171177875
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177876
1-[(S)-(3-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171163414
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171234582
1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310503
(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174813
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)but-3-enyl]piperazine
CID 171172817
(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174064

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine?
The IUPAC name of 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine (CID 171167483) is 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine.
What is the SMILES notation for 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine?
The canonical SMILES for 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine is CCOc1c(F)cc([C@H](C2CCCCC2)N2CCNCC2)cc1Cl.
What is the InChIKey of 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine?
The InChIKey is QBFANOXZAFZIQN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28ClFN2O/c1-2-24-19-16(20)12-15(13-17(19)21)18(14-6-4-3-5-7-14)23-10-8-22-9-11-23/h12-14,18,22H,2-11H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine?
1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine has a molecular weight of 354.90 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine is sourced from PubChem (CID 171167483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).