1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine

C7H13ClF3NOS — CID 106180697

IUPAC1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine
SMILESCOCC(CCl)NCCSC(F)(F)F
InChIInChI=1S/C7H13ClF3NOS/c1-13-5-6(4-8)12-2-3-14-7(9,10)11/h6,12H,2-5H2,1H3
InChIKeyCPIDQHKVGUBFIX-UHFFFAOYSA-N
MW251.70 g/mol
LogP2.08
Rot. Bonds7

About 1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine

1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine (PubChem CID 106180697) has the molecular formula C7H13ClF3NOS and a molecular weight of 251.70 g/mol. Its IUPAC name is 1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine.

Molecular Properties

Compound Name1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine
PubChem CID106180697
Molecular FormulaC7H13ClF3NOS
Molecular Weight251.70 g/mol
Exact Mass251.04
IUPAC Name1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine
SMILESCOCC(CCl)NCCSC(F)(F)F
InChIInChI=1S/C7H13ClF3NOS/c1-13-5-6(4-8)12-2-3-14-7(9,10)11/h6,12H,2-5H2,1H3
InChIKeyCPIDQHKVGUBFIX-UHFFFAOYSA-N
XLogP2.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.70
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine
CID 106180567
N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
CID 115710768
N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine
CID 106180770
N-(1-chloro-3-methoxypropan-2-yl)nonan-1-amine
CID 106180457
3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol
CID 116615811
methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 116615466
N-methoxy-2-(trifluoromethylsulfanyl)ethanamine
CID 116615600
1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine
CID 107859179
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
CID 116615651
1-chloro-N-[(4-fluorophenyl)methyl]-3-methoxypropan-2-amine
CID 106180782
N-(dicyclopropylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 115710731
1-(4-chlorophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 113260353

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine?
The IUPAC name of 1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine (CID 106180697) is 1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine.
What is the SMILES notation for 1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine?
The canonical SMILES for 1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine is COCC(CCl)NCCSC(F)(F)F.
What is the InChIKey of 1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine?
The InChIKey is CPIDQHKVGUBFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClF3NOS/c1-13-5-6(4-8)12-2-3-14-7(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of 1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine?
1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine has a molecular weight of 251.70 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine is sourced from PubChem (CID 106180697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).