2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine

C14H20F3NS — CID 66346953

IUPAC2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cccc(SCCC(F)(F)F)c1
InChIInChI=1S/C14H20F3NS/c1-13(2,3)18-10-11-5-4-6-12(9-11)19-8-7-14(15,16)17/h4-6,9,18H,7-8,10H2,1-3H3
InChIKeyKYVQHTSRTRVMFR-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.62
Rot. Bonds5

About 2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine

2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 66346953) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID66346953
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Name2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cccc(SCCC(F)(F)F)c1
InChIInChI=1S/C14H20F3NS/c1-13(2,3)18-10-11-5-4-6-12(9-11)19-8-7-14(15,16)17/h4-6,9,18H,7-8,10H2,1-3H3
InChIKeyKYVQHTSRTRVMFR-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136
N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 80694834
4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66349283
2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
CID 66349477
N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66347132
2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine
CID 113374664
2-methyl-N-[[3-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346944
N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347926
2-methyl-N-[[3-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-2-amine
CID 64553938
2-methyl-N-[[3-(2-pyridin-2-ylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347139
2-methyl-N-[[3-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349089
N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 66349679

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine (CID 66346953) is 2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)(C)NCc1cccc(SCCC(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is KYVQHTSRTRVMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-13(2,3)18-10-11-5-4-6-12(9-11)19-8-7-14(15,16)17/h4-6,9,18H,7-8,10H2,1-3H3.
What are the key properties of 2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine?
2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 291.38 g/mol, XLogP of 4.62, 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-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66346953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).