1-(4-fluorophenyl)-N-heptylsulfanylethanamine

C15H24FNS — CID 142359955

IUPAC1-(4-fluorophenyl)-N-heptylsulfanylethanamine
SMILESCCCCCCCSNC(C)c1ccc(F)cc1
InChIInChI=1S/C15H24FNS/c1-3-4-5-6-7-12-18-17-13(2)14-8-10-15(16)11-9-14/h8-11,13,17H,3-7,12H2,1-2H3
InChIKeyNRWQUTRTLOAEEP-UHFFFAOYSA-N
MW269.43 g/mol
LogP5.09
Rot. Bonds9

About 1-(4-fluorophenyl)-N-heptylsulfanylethanamine

1-(4-fluorophenyl)-N-heptylsulfanylethanamine (PubChem CID 142359955) has the molecular formula C15H24FNS and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-heptylsulfanylethanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-heptylsulfanylethanamine
PubChem CID142359955
Molecular FormulaC15H24FNS
Molecular Weight269.43 g/mol
Exact Mass269.16
IUPAC Name1-(4-fluorophenyl)-N-heptylsulfanylethanamine
SMILESCCCCCCCSNC(C)c1ccc(F)cc1
InChIInChI=1S/C15H24FNS/c1-3-4-5-6-7-12-18-17-13(2)14-8-10-15(16)11-9-14/h8-11,13,17H,3-7,12H2,1-2H3
InChIKeyNRWQUTRTLOAEEP-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.43
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine
CID 142359966
1-[6-[1-(4-fluorophenyl)ethylamino]sulfanylhexylamino]hexan-2-one;methylcyclopropane
CID 142360116
1-(4-fluorophenyl)-N-methylsulfanylethanamine
CID 155699559
3-decylsulfanyl-1-(4-fluorophenyl)propan-1-ol
CID 10471632
4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
CID 19996202
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078
N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine
CID 163960360
1-(4-fluorophenyl)dodecan-1-ol
CID 65426373
1-(1-bromododecyl)-4-fluorobenzene
CID 65427740
3-butoxy-N-[1-(4-fluorophenyl)ethyl]propan-1-amine
CID 113219272
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866
1-(4-fluorophenyl)undecylhydrazine
CID 105192861

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-heptylsulfanylethanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-heptylsulfanylethanamine (CID 142359955) is 1-(4-fluorophenyl)-N-heptylsulfanylethanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-heptylsulfanylethanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-heptylsulfanylethanamine is CCCCCCCSNC(C)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-heptylsulfanylethanamine?
The InChIKey is NRWQUTRTLOAEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNS/c1-3-4-5-6-7-12-18-17-13(2)14-8-10-15(16)11-9-14/h8-11,13,17H,3-7,12H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-N-heptylsulfanylethanamine?
1-(4-fluorophenyl)-N-heptylsulfanylethanamine has a molecular weight of 269.43 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-heptylsulfanylethanamine is sourced from PubChem (CID 142359955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).