3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol

C13H18FNOS — CID 66126421

IUPAC3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol
SMILESOCCCSc1ccc(F)cc1CNC1CC1
InChIInChI=1S/C13H18FNOS/c14-11-2-5-13(17-7-1-6-16)10(8-11)9-15-12-3-4-12/h2,5,8,12,15-16H,1,3-4,6-7,9H2
InChIKeyVUPRUILYFUSBCI-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.55
Rot. Bonds7

About 3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol

3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol (PubChem CID 66126421) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol
PubChem CID66126421
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol
SMILESOCCCSc1ccc(F)cc1CNC1CC1
InChIInChI=1S/C13H18FNOS/c14-11-2-5-13(17-7-1-6-16)10(8-11)9-15-12-3-4-12/h2,5,8,12,15-16H,1,3-4,6-7,9H2
InChIKeyVUPRUILYFUSBCI-UHFFFAOYSA-N
XLogP2.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66128560
N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine
CID 63807534
N-[[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
CID 63807461
N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 106496493
N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine
CID 62577626
2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol
CID 63809624
N-[(5-fluoro-2-pyrimidin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 55239640
3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanylpropan-1-ol
CID 79026882
2-[(cyclooctylamino)methyl]-4-fluorophenol
CID 103947924
4-chloro-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102620151
N-[(2-but-3-enyl-4-fluorophenyl)methyl]cyclopropanamine
CID 118307040
3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114865002

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol (CID 66126421) is 3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol is OCCCSc1ccc(F)cc1CNC1CC1.
What is the InChIKey of 3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol?
The InChIKey is VUPRUILYFUSBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c14-11-2-5-13(17-7-1-6-16)10(8-11)9-15-12-3-4-12/h2,5,8,12,15-16H,1,3-4,6-7,9H2.
What are the key properties of 3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol?
3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol has a molecular weight of 255.36 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 66126421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).