1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine

C17H21ClFNS — CID 43438630

IUPAC1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccc(-c2cc(Cl)ccc2F)s1
InChIInChI=1S/C17H21ClFNS/c1-3-5-15(20-10-4-2)17-9-8-16(21-17)13-11-12(18)6-7-14(13)19/h6-9,11,15,20H,3-5,10H2,1-2H3
InChIKeyRRKREQKCOPLSAJ-UHFFFAOYSA-N
MW325.88 g/mol
LogP6.05
Rot. Bonds7

About 1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine

1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine (PubChem CID 43438630) has the molecular formula C17H21ClFNS and a molecular weight of 325.88 g/mol. Its IUPAC name is 1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine
PubChem CID43438630
Molecular FormulaC17H21ClFNS
Molecular Weight325.88 g/mol
Exact Mass325.11
IUPAC Name1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccc(-c2cc(Cl)ccc2F)s1
InChIInChI=1S/C17H21ClFNS/c1-3-5-15(20-10-4-2)17-9-8-16(21-17)13-11-12(18)6-7-14(13)19/h6-9,11,15,20H,3-5,10H2,1-2H3
InChIKeyRRKREQKCOPLSAJ-UHFFFAOYSA-N
XLogP6.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.88
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine?
The IUPAC name of 1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine (CID 43438630) is 1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine.
What is the SMILES notation for 1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine?
The canonical SMILES for 1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine is CCCNC(CCC)c1ccc(-c2cc(Cl)ccc2F)s1.
What is the InChIKey of 1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine?
The InChIKey is RRKREQKCOPLSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNS/c1-3-5-15(20-10-4-2)17-9-8-16(21-17)13-11-12(18)6-7-14(13)19/h6-9,11,15,20H,3-5,10H2,1-2H3.
What are the key properties of 1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine?
1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine has a molecular weight of 325.88 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine is sourced from PubChem (CID 43438630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).