1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine

C16H25F2NS — CID 105406268

IUPAC1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine
SMILESCCCNC(CSC(C)(C)C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C16H25F2NS/c1-5-6-19-15(11-20-16(2,3)4)9-12-7-13(17)10-14(18)8-12/h7-8,10,15,19H,5-6,9,11H2,1-4H3
InChIKeyDQYVFWDTWFTOLP-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.41
Rot. Bonds7

About 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine

1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine (PubChem CID 105406268) has the molecular formula C16H25F2NS and a molecular weight of 301.45 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine
PubChem CID105406268
Molecular FormulaC16H25F2NS
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine
SMILESCCCNC(CSC(C)(C)C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C16H25F2NS/c1-5-6-19-15(11-20-16(2,3)4)9-12-7-13(17)10-14(18)8-12/h7-8,10,15,19H,5-6,9,11H2,1-4H3
InChIKeyDQYVFWDTWFTOLP-UHFFFAOYSA-N
XLogP4.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-fluorophenyl)-3-tert-butylsulfanyl-N-ethylpropan-2-amine
CID 79709297
1-tert-butylsulfanyl-3-(4-methylphenyl)-N-propylpropan-2-amine
CID 65133020
1-tert-butylsulfanyl-3-(3,4-dichlorophenyl)-N-propylpropan-2-amine
CID 65132522
N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 65132746
1-(3-bromo-5-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103028595
1-(3,5-difluorophenyl)-4-methylidene-N-propylhexan-2-amine
CID 66039224
1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 105406250
1-(3,5-difluorophenyl)-3-(1,3-dioxolan-2-yl)-N-propylpropan-2-amine
CID 103547300
1-(3,5-difluorophenyl)-5-methyl-N-propylhex-5-en-2-amine
CID 114474365
1-(3-bromo-5-fluorophenyl)-4-methyl-N-propylpentan-2-amine
CID 79709200
1-(3,5-difluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 105406084
N-[2-tert-butylsulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 65132971

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine (CID 105406268) is 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine is CCCNC(CSC(C)(C)C)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine?
The InChIKey is DQYVFWDTWFTOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NS/c1-5-6-19-15(11-20-16(2,3)4)9-12-7-13(17)10-14(18)8-12/h7-8,10,15,19H,5-6,9,11H2,1-4H3.
What are the key properties of 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine?
1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine has a molecular weight of 301.45 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine is sourced from PubChem (CID 105406268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).