1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine

C14H22FNS — CID 55019445

IUPAC1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine
SMILESCCCCSC(c1cccc(F)c1)C(N)CC
InChIInChI=1S/C14H22FNS/c1-3-5-9-17-14(13(16)4-2)11-7-6-8-12(15)10-11/h6-8,10,13-14H,3-5,9,16H2,1-2H3
InChIKeyYUHNVMDEGXOYRV-UHFFFAOYSA-N
MW255.40 g/mol
LogP4.14
Rot. Bonds7

About 1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine

1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine (PubChem CID 55019445) has the molecular formula C14H22FNS and a molecular weight of 255.40 g/mol. Its IUPAC name is 1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine
PubChem CID55019445
Molecular FormulaC14H22FNS
Molecular Weight255.40 g/mol
Exact Mass255.15
IUPAC Name1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine
SMILESCCCCSC(c1cccc(F)c1)C(N)CC
InChIInChI=1S/C14H22FNS/c1-3-5-9-17-14(13(16)4-2)11-7-6-8-12(15)10-11/h6-8,10,13-14H,3-5,9,16H2,1-2H3
InChIKeyYUHNVMDEGXOYRV-UHFFFAOYSA-N
XLogP4.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 54.14
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

1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine
CID 107748451
1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine
CID 103288430
1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-fluorophenyl)butan-2-amine
CID 62304287
1-cyclohexylsulfanyl-1-(3-fluorophenyl)butan-2-amine
CID 55019688
1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine
CID 55015354
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
1,1-bis(3-fluorophenyl)pentan-3-amine
CID 22708360
(1S)-1-(3-fluorophenyl)butan-1-amine
CID 78961002
3-[2-amino-1-(3-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883728
1-(3-fluorophenyl)butan-1-amine;hydrochloride
CID 86262882
1-(3-fluorophenyl)-1-(2-propoxyethoxy)butan-2-amine
CID 63686342
(1R,2S)-1-amino-1-(3-fluorophenyl)butan-2-ol
CID 131021466

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine?
The IUPAC name of 1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine (CID 55019445) is 1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine.
What is the SMILES notation for 1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine?
The canonical SMILES for 1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine is CCCCSC(c1cccc(F)c1)C(N)CC.
What is the InChIKey of 1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine?
The InChIKey is YUHNVMDEGXOYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNS/c1-3-5-9-17-14(13(16)4-2)11-7-6-8-12(15)10-11/h6-8,10,13-14H,3-5,9,16H2,1-2H3.
What are the key properties of 1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine?
1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine has a molecular weight of 255.40 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine is sourced from PubChem (CID 55019445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).