1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine

C22H24FNS — CID 174339479

IUPAC1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine
SMILESCCc1sc(-c2ccc(-c3ccc(C(N)CC)cc3)cc2F)cc1C
InChIInChI=1S/C22H24FNS/c1-4-20(24)16-8-6-15(7-9-16)17-10-11-18(19(23)13-17)22-12-14(3)21(5-2)25-22/h6-13,20H,4-5,24H2,1-3H3
InChIKeyAHAGVIAGHOUZDG-UHFFFAOYSA-N
MW353.51 g/mol
LogP6.50
Rot. Bonds5

About 1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine

1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine (PubChem CID 174339479) has the molecular formula C22H24FNS and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine
PubChem CID174339479
Molecular FormulaC22H24FNS
Molecular Weight353.51 g/mol
Exact Mass353.16
IUPAC Name1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine
SMILESCCc1sc(-c2ccc(-c3ccc(C(N)CC)cc3)cc2F)cc1C
InChIInChI=1S/C22H24FNS/c1-4-20(24)16-8-6-15(7-9-16)17-10-11-18(19(23)13-17)22-12-14(3)21(5-2)25-22/h6-13,20H,4-5,24H2,1-3H3
InChIKeyAHAGVIAGHOUZDG-UHFFFAOYSA-N
XLogP6.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine?
The IUPAC name of 1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine (CID 174339479) is 1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine.
What is the SMILES notation for 1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine?
The canonical SMILES for 1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine is CCc1sc(-c2ccc(-c3ccc(C(N)CC)cc3)cc2F)cc1C.
What is the InChIKey of 1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine?
The InChIKey is AHAGVIAGHOUZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNS/c1-4-20(24)16-8-6-15(7-9-16)17-10-11-18(19(23)13-17)22-12-14(3)21(5-2)25-22/h6-13,20H,4-5,24H2,1-3H3.
What are the key properties of 1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine?
1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine has a molecular weight of 353.51 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-ethyl-4-methylthiophen-2-yl)-3-fluorophenyl]phenyl]propan-1-amine is sourced from PubChem (CID 174339479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).