1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine

C17H23ClFNO2 — CID 100642461

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine
SMILESFc1ccc(Cl)c(CN2CCC(OC[C@H]3CCOC3)CC2)c1
InChIInChI=1S/C17H23ClFNO2/c18-17-2-1-15(19)9-14(17)10-20-6-3-16(4-7-20)22-12-13-5-8-21-11-13/h1-2,9,13,16H,3-8,10-12H2/t13-/m0/s1
InChIKeyBTGZXFCZFBAAMY-ZDUSSCGKSA-N
MW327.83 g/mol
LogP3.50
Rot. Bonds5

About 1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine

1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine (PubChem CID 100642461) has the molecular formula C17H23ClFNO2 and a molecular weight of 327.83 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine
PubChem CID100642461
Molecular FormulaC17H23ClFNO2
Molecular Weight327.83 g/mol
Exact Mass327.14
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine
SMILESFc1ccc(Cl)c(CN2CCC(OC[C@H]3CCOC3)CC2)c1
InChIInChI=1S/C17H23ClFNO2/c18-17-2-1-15(19)9-14(17)10-20-6-3-16(4-7-20)22-12-13-5-8-21-11-13/h1-2,9,13,16H,3-8,10-12H2/t13-/m0/s1
InChIKeyBTGZXFCZFBAAMY-ZDUSSCGKSA-N
XLogP3.50
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-Chlorobenzyl)-2,6-dimethylmorpholine
CID 2843397
4-(2-Chloro-6-fluorobenzyl)morpholine
CID 677371
8-[(4-Chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 118743836
8-[(3-Chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 118743839
8-[(2-Chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 118744287
1-(2-Chloro-6-fluorobenzyl)piperidin-4-ol
CID 5333504
8-[(2-Chloro-4-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6465246
8-[(2-Chloro-6-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6467194
4-[(2-Chloro-4-fluorophenyl)methyl]-2,5-dimethylmorpholine
CID 47025122
1-[(2-Chloro-6-fluorophenyl)methyl]-3-(methoxymethyl)piperidine
CID 52992935
(3S)-4-(2-chloro-5-fluorobenzyl)-3-ethylmorpholine
CID 70780710
(2R)-4-[(5-chloro-2-fluorophenyl)methyl]-2-cyclopropylmorpholine
CID 164641386

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine (CID 100642461) is 1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine is Fc1ccc(Cl)c(CN2CCC(OC[C@H]3CCOC3)CC2)c1.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine?
The InChIKey is BTGZXFCZFBAAMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23ClFNO2/c18-17-2-1-15(19)9-14(17)10-20-6-3-16(4-7-20)22-12-13-5-8-21-11-13/h1-2,9,13,16H,3-8,10-12H2/t13-/m0/s1.
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine?
1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine has a molecular weight of 327.83 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine is sourced from PubChem (CID 100642461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).