N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine

C15H16ClF2NS — CID 82771763

IUPACN-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine
SMILESCCCNC(Cc1cccs1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C15H16ClF2NS/c1-2-5-19-15(7-10-4-3-6-20-10)11-8-14(18)12(16)9-13(11)17/h3-4,6,8-9,15,19H,2,5,7H2,1H3
InChIKeyLGJSAVPCJDDMCD-UHFFFAOYSA-N
MW315.82 g/mol
LogP4.96
Rot. Bonds6

About N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine

N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine (PubChem CID 82771763) has the molecular formula C15H16ClF2NS and a molecular weight of 315.82 g/mol. Its IUPAC name is N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine
PubChem CID82771763
Molecular FormulaC15H16ClF2NS
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC NameN-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine
SMILESCCCNC(Cc1cccs1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C15H16ClF2NS/c1-2-5-19-15(7-10-4-3-6-20-10)11-8-14(18)12(16)9-13(11)17/h3-4,6,8-9,15,19H,2,5,7H2,1H3
InChIKeyLGJSAVPCJDDMCD-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115861199
N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841882
N-[1-(5-bromo-2-chlorophenyl)-2-thiophen-2-ylethyl]propan-1-amine
CID 63527737
N-[1-(2,5-dimethylphenyl)-2-thiophen-2-ylethyl]propan-1-amine
CID 63416075
1-(4-chloro-2,5-difluorophenyl)-N-propylpentan-1-amine
CID 115833076
N-[1-(3-bromo-5-chlorophenyl)-2-thiophen-2-ylethyl]propan-1-amine
CID 107945448
N-[1-(2,4-dibromophenyl)-2-thiophen-2-ylethyl]propan-1-amine
CID 107945447
1-(2-chloro-3-fluorophenyl)-N-ethyl-2-thiophen-2-ylethanamine
CID 81453728
N-[1-(7-chloro-1-benzofuran-2-yl)-2-thiophen-2-ylethyl]propan-1-amine
CID 114728334
N-[1-(2-bromofuran-3-yl)-2-thiophen-2-ylethyl]propan-1-amine
CID 106854675
N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine
CID 105008662
N-[2-thiophen-2-yl-1-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 63528434

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine?
The IUPAC name of N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine (CID 82771763) is N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine is CCCNC(Cc1cccs1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine?
The InChIKey is LGJSAVPCJDDMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NS/c1-2-5-19-15(7-10-4-3-6-20-10)11-8-14(18)12(16)9-13(11)17/h3-4,6,8-9,15,19H,2,5,7H2,1H3.
What are the key properties of N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine?
N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine has a molecular weight of 315.82 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine is sourced from PubChem (CID 82771763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).