3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol

C14H20FNOS — CID 114066345

IUPAC3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1cccc(F)c1CNC1CC1
InChIInChI=1S/C14H20FNOS/c1-10(8-17)9-18-14-4-2-3-13(15)12(14)7-16-11-5-6-11/h2-4,10-11,16-17H,5-9H2,1H3
InChIKeyQEPWRPKBHGBFIZ-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.80
Rot. Bonds7

About 3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol

3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 114066345) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is 3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol
PubChem CID114066345
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1cccc(F)c1CNC1CC1
InChIInChI=1S/C14H20FNOS/c1-10(8-17)9-18-14-4-2-3-13(15)12(14)7-16-11-5-6-11/h2-4,10-11,16-17H,5-9H2,1H3
InChIKeyQEPWRPKBHGBFIZ-UHFFFAOYSA-N
XLogP2.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-butan-2-ylsulfanyl-6-fluorophenyl)methyl]cyclopropanamine
CID 114066191
N-[[2-fluoro-6-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 114066380
3-[[3-[(cyclopropylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol
CID 114057301
1-(cyclopropylamino)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 43166334
N-[[2-(2-methylpropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63805325
2-fluoro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 79522863
N-[3-(2,6-difluorophenoxy)-2-methylpropyl]cyclopropanamine
CID 81269605
3-(4-amino-2-fluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 66103511
3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114066348
3-(2,5-difluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 115870910
N-[(2,6-difluorophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64732261
4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
CID 136672004

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol (CID 114066345) is 3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol is CC(CO)CSc1cccc(F)c1CNC1CC1.
What is the InChIKey of 3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is QEPWRPKBHGBFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-10(8-17)9-18-14-4-2-3-13(15)12(14)7-16-11-5-6-11/h2-4,10-11,16-17H,5-9H2,1H3.
What are the key properties of 3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol?
3-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 269.38 g/mol, XLogP of 2.80, 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]-3-fluorophenyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 114066345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).