2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine

C14H20F3NOS — CID 115478052

IUPAC2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine
SMILESCC(C)(C)NCCCS(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3NOS/c1-13(2,3)18-8-5-9-20(19)12-7-4-6-11(10-12)14(15,16)17/h4,6-7,10,18H,5,8-9H2,1-3H3
InChIKeyKDXTVALCFIAVCB-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.59
Rot. Bonds5

About 2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine

2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine (PubChem CID 115478052) has the molecular formula C14H20F3NOS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine
PubChem CID115478052
Molecular FormulaC14H20F3NOS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC Name2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine
SMILESCC(C)(C)NCCCS(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3NOS/c1-13(2,3)18-8-5-9-20(19)12-7-4-6-11(10-12)14(15,16)17/h4,6-7,10,18H,5,8-9H2,1-3H3
InChIKeyKDXTVALCFIAVCB-UHFFFAOYSA-N
XLogP3.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.59
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-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-2-amine
CID 64659145
6-[3-(trifluoromethyl)phenyl]sulfinylhexan-3-amine
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1-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]pyrrolidine
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[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]phenyl]methanamine
CID 115478175
N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline
CID 22358264
1-cyclopropyl-N-methyl-2-[3-(trifluoromethyl)phenyl]sulfinylethanamine
CID 115478107
N-methyl-1-[3-(trifluoromethyl)phenyl]sulfinylpentan-2-amine
CID 115478128
4-(tert-butylamino)-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 116557886
CID 53444038
CID 53444038
1-tert-butyl-3-ethylsulfinylbenzene
CID 13237369
3-(3-bromophenyl)sulfinyl-N-methylpropan-1-amine
CID 64657406
3,3,3-trifluoro-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]propan-1-amine
CID 103372598

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine (CID 115478052) is 2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine is CC(C)(C)NCCCS(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine?
The InChIKey is KDXTVALCFIAVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NOS/c1-13(2,3)18-8-5-9-20(19)12-7-4-6-11(10-12)14(15,16)17/h4,6-7,10,18H,5,8-9H2,1-3H3.
What are the key properties of 2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine?
2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine has a molecular weight of 307.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine is sourced from PubChem (CID 115478052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).