3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol

C16H19F2NOS — CID 16677893

IUPAC3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
SMILESCc1ccsc1CN(CCCO)Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2NOS/c1-12-5-8-21-16(12)11-19(6-2-7-20)10-13-3-4-14(17)15(18)9-13/h3-5,8-9,20H,2,6-7,10-11H2,1H3
InChIKeyVQHZPDBZKQJAMC-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.72
Rot. Bonds7

About 3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol

3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol (PubChem CID 16677893) has the molecular formula C16H19F2NOS and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
PubChem CID16677893
Molecular FormulaC16H19F2NOS
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
SMILESCc1ccsc1CN(CCCO)Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2NOS/c1-12-5-8-21-16(12)11-19(6-2-7-20)10-13-3-4-14(17)15(18)9-13/h3-5,8-9,20H,2,6-7,10-11H2,1H3
InChIKeyVQHZPDBZKQJAMC-UHFFFAOYSA-N
XLogP3.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol (CID 16677893) is 3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol is Cc1ccsc1CN(CCCO)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol?
The InChIKey is VQHZPDBZKQJAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NOS/c1-12-5-8-21-16(12)11-19(6-2-7-20)10-13-3-4-14(17)15(18)9-13/h3-5,8-9,20H,2,6-7,10-11H2,1H3.
What are the key properties of 3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol?
3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol has a molecular weight of 311.40 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol is sourced from PubChem (CID 16677893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).