3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine

C11H13ClF3NOS — CID 114792903

IUPAC3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine
SMILESNCCC(S(=O)Cc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C11H13ClF3NOS/c12-9-3-1-8(2-4-9)7-18(17)10(5-6-16)11(13,14)15/h1-4,10H,5-7,16H2
InChIKeyXRFFDVYXYVZLHP-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.87
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine

3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 114792903) has the molecular formula C11H13ClF3NOS and a molecular weight of 299.75 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine
PubChem CID114792903
Molecular FormulaC11H13ClF3NOS
Molecular Weight299.75 g/mol
Exact Mass299.04
IUPAC Name3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine
SMILESNCCC(S(=O)Cc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C11H13ClF3NOS/c12-9-3-1-8(2-4-9)7-18(17)10(5-6-16)11(13,14)15/h1-4,10H,5-7,16H2
InChIKeyXRFFDVYXYVZLHP-UHFFFAOYSA-N
XLogP2.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine
CID 81194337
2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid
CID 114790846
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene
CID 52513153
3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile
CID 114792847
1-amino-3-[(4-chlorophenyl)methylsulfinyl]propan-2-ol
CID 114793183
3-(4-chlorophenyl)sulfonyl-4,4,4-trifluorobutan-1-amine
CID 64697153
4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
3-[(3,5-dichlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 82534768
5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine
CID 114792170
3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 82534793
2-[(4-chlorophenyl)methyl]-2-fluoropropane-1,3-diamine
CID 122239721

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine (CID 114792903) is 3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine is NCCC(S(=O)Cc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is XRFFDVYXYVZLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NOS/c12-9-3-1-8(2-4-9)7-18(17)10(5-6-16)11(13,14)15/h1-4,10H,5-7,16H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine?
3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 299.75 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 114792903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).