N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine

C11H15F2NOS — CID 115632808

IUPACN-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCS(=O)CCCNCc1ccc(F)cc1F
InChIInChI=1S/C11H15F2NOS/c1-16(15)6-2-5-14-8-9-3-4-10(12)7-11(9)13/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyWHBNQJWUUWPWOJ-UHFFFAOYSA-N
MW247.31 g/mol
LogP1.82
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine

N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine (PubChem CID 115632808) has the molecular formula C11H15F2NOS and a molecular weight of 247.31 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
PubChem CID115632808
Molecular FormulaC11H15F2NOS
Molecular Weight247.31 g/mol
Exact Mass247.08
IUPAC NameN-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCS(=O)CCCNCc1ccc(F)cc1F
InChIInChI=1S/C11H15F2NOS/c1-16(15)6-2-5-14-8-9-3-4-10(12)7-11(9)13/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyWHBNQJWUUWPWOJ-UHFFFAOYSA-N
XLogP1.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2,4-difluorophenyl)methylamino]ethyl]acetamide
CID 28684424
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115702494
4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol
CID 103953538
N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine
CID 115656482
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115654144
N-[(2,4-difluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726567
N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694209
2,6-difluoro-4-[(3-methylsulfinylpropylamino)methyl]phenol
CID 113251430
N-[(2,4-difluorophenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405469
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione
CID 118733336

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine (CID 115632808) is N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine is CS(=O)CCCNCc1ccc(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is WHBNQJWUUWPWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NOS/c1-16(15)6-2-5-14-8-9-3-4-10(12)7-11(9)13/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine?
N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 247.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115632808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).