1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol

C12H16F2N2O — CID 114017621

IUPAC1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(c2ccc(CN)c(F)c2F)C1
InChIInChI=1S/C12H16F2N2O/c1-12(17)4-5-16(7-12)9-3-2-8(6-15)10(13)11(9)14/h2-3,17H,4-7,15H2,1H3
InChIKeyLPGAQAHBTTUHDL-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.38
Rot. Bonds2

About 1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol

1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol (PubChem CID 114017621) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol
PubChem CID114017621
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(c2ccc(CN)c(F)c2F)C1
InChIInChI=1S/C12H16F2N2O/c1-12(17)4-5-16(7-12)9-3-2-8(6-15)10(13)11(9)14/h2-3,17H,4-7,15H2,1H3
InChIKeyLPGAQAHBTTUHDL-UHFFFAOYSA-N
XLogP1.38
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol (CID 114017621) is 1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(c2ccc(CN)c(F)c2F)C1.
What is the InChIKey of 1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol?
The InChIKey is LPGAQAHBTTUHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-12(17)4-5-16(7-12)9-3-2-8(6-15)10(13)11(9)14/h2-3,17H,4-7,15H2,1H3.
What are the key properties of 1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol?
1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol has a molecular weight of 242.27 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 114017621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).