1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine

C14H22FNS — CID 55237979

IUPAC1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(SC(C)(C)C)c(F)c1
InChIInChI=1S/C14H22FNS/c1-5-11(16)8-10-6-7-13(12(15)9-10)17-14(2,3)4/h6-7,9,11H,5,8,16H2,1-4H3
InChIKeyZEEINLSVQKSMCQ-UHFFFAOYSA-N
MW255.40 g/mol
LogP4.00
Rot. Bonds4

About 1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine

1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine (PubChem CID 55237979) has the molecular formula C14H22FNS and a molecular weight of 255.40 g/mol. Its IUPAC name is 1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine
PubChem CID55237979
Molecular FormulaC14H22FNS
Molecular Weight255.40 g/mol
Exact Mass255.15
IUPAC Name1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(SC(C)(C)C)c(F)c1
InChIInChI=1S/C14H22FNS/c1-5-11(16)8-10-6-7-13(12(15)9-10)17-14(2,3)4/h6-7,9,11H,5,8,16H2,1-4H3
InChIKeyZEEINLSVQKSMCQ-UHFFFAOYSA-N
XLogP4.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine
CID 170889505
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-[4-(2,4-difluorophenyl)sulfanylphenyl]butan-2-amine
CID 63819664
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 107693284
1-(3-fluoro-4-phenylmethoxyphenyl)butan-2-amine
CID 107693258
1-[4-[(E)-but-2-enoxy]-3-fluorophenyl]butan-2-amine
CID 107693440
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine
CID 63816803
1-[4-(2-chloro-4-methylphenoxy)-3-fluorophenyl]butan-2-amine
CID 63803843
1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63320732
1-(3-fluoro-4-methoxyphenyl)-4,4-dimethylpentan-2-amine
CID 63889804
4-(2-aminobutyl)-2-fluoro-N-methyl-N-pentylaniline
CID 63785639

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine?
The IUPAC name of 1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine (CID 55237979) is 1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine.
What is the SMILES notation for 1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine?
The canonical SMILES for 1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine is CCC(N)Cc1ccc(SC(C)(C)C)c(F)c1.
What is the InChIKey of 1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine?
The InChIKey is ZEEINLSVQKSMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNS/c1-5-11(16)8-10-6-7-13(12(15)9-10)17-14(2,3)4/h6-7,9,11H,5,8,16H2,1-4H3.
What are the key properties of 1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine?
1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine has a molecular weight of 255.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine is sourced from PubChem (CID 55237979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).