4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine

C19H29FN2OS — CID 163259033

IUPAC4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine
SMILESCC(C)C1(F)CCCN(Cc2ccccc2SN2CCOCC2)C1
InChIInChI=1S/C19H29FN2OS/c1-16(2)19(20)8-5-9-21(15-19)14-17-6-3-4-7-18(17)24-22-10-12-23-13-11-22/h3-4,6-7,16H,5,8-15H2,1-2H3
InChIKeyRPTOLKLMVUEWKW-UHFFFAOYSA-N
MW352.52 g/mol
LogP3.99
Rot. Bonds5

About 4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine

4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine (PubChem CID 163259033) has the molecular formula C19H29FN2OS and a molecular weight of 352.52 g/mol. Its IUPAC name is 4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine.

Molecular Properties

Compound Name4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine
PubChem CID163259033
Molecular FormulaC19H29FN2OS
Molecular Weight352.52 g/mol
Exact Mass352.20
IUPAC Name4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine
SMILESCC(C)C1(F)CCCN(Cc2ccccc2SN2CCOCC2)C1
InChIInChI=1S/C19H29FN2OS/c1-16(2)19(20)8-5-9-21(15-19)14-17-6-3-4-7-18(17)24-22-10-12-23-13-11-22/h3-4,6-7,16H,5,8-15H2,1-2H3
InChIKeyRPTOLKLMVUEWKW-UHFFFAOYSA-N
XLogP3.99
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine
CID 163259421
4-[2-[(3-fluoro-3-methylsulfanylpiperidin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 167009188
1-[(2-methylsulfanylphenyl)methyl]azetidine
CID 131107256
1-(cyclopropylmethyl)-3-fluoro-3-propan-2-ylpiperidine
CID 134195447
ethane;4-[(2-methylphenyl)methyl]morpholine
CID 142083627
1-benzyl-3-fluoro-3-propan-2-ylazetidine
CID 163258397
trifluoro-[2-(morpholin-4-ylmethyl)phenyl]boranuide
CID 53488026
1-benzyl-3-fluoro-3-methylpiperidine
CID 136545779
2-chloro-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 43346970
1-[(2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137295
4-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]morpholine
CID 172905616
3,3-difluoro-1-[(3-propan-2-ylphenyl)methyl]piperidine
CID 162545804

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine?
The IUPAC name of 4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine (CID 163259033) is 4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine.
What is the SMILES notation for 4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine?
The canonical SMILES for 4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine is CC(C)C1(F)CCCN(Cc2ccccc2SN2CCOCC2)C1.
What is the InChIKey of 4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine?
The InChIKey is RPTOLKLMVUEWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2OS/c1-16(2)19(20)8-5-9-21(15-19)14-17-6-3-4-7-18(17)24-22-10-12-23-13-11-22/h3-4,6-7,16H,5,8-15H2,1-2H3.
What are the key properties of 4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine?
4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine has a molecular weight of 352.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-fluoro-3-propan-2-ylpiperidin-1-yl)methyl]phenyl]sulfanylmorpholine is sourced from PubChem (CID 163259033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).