N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine

C15H15BrClF2NS — CID 106274329

IUPACN-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(F)ccc(Br)c1F)c1sccc1Cl
InChIInChI=1S/C15H15BrClF2NS/c1-2-6-20-13(15-11(17)5-7-21-15)8-9-12(18)4-3-10(16)14(9)19/h3-5,7,13,20H,2,6,8H2,1H3
InChIKeyNFCMIGVZQCPYOH-UHFFFAOYSA-N
MW394.71 g/mol
LogP5.73
Rot. Bonds6

About N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine

N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 106274329) has the molecular formula C15H15BrClF2NS and a molecular weight of 394.71 g/mol. Its IUPAC name is N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
PubChem CID106274329
Molecular FormulaC15H15BrClF2NS
Molecular Weight394.71 g/mol
Exact Mass392.98
IUPAC NameN-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(F)ccc(Br)c1F)c1sccc1Cl
InChIInChI=1S/C15H15BrClF2NS/c1-2-6-20-13(15-11(17)5-7-21-15)8-9-12(18)4-3-10(16)14(9)19/h3-5,7,13,20H,2,6,8H2,1H3
InChIKeyNFCMIGVZQCPYOH-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.71
LogP ≤ 55.73
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

2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine
CID 106274096
N-[2-(3-bromo-2,6-difluorophenyl)-1-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 106268147
N-[1-(3-bromothiophen-2-yl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103052896
N-[1-(3-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)ethyl]propan-1-amine
CID 80529432
N-[2-(4-bromo-2-chlorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 105037954
N-[1-(3-chlorothiophen-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 80645193
N-[1-(3-chlorothiophen-2-yl)-2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 80529320
N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine
CID 106268168
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylthiophen-2-yl)ethanol
CID 106274378
2-(3-bromo-2,6-difluorophenyl)-1-(3-methoxythiophen-2-yl)-N-methylethanamine
CID 106274257
1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 106267109
N-[1-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 63798111

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine (CID 106274329) is N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1c(F)ccc(Br)c1F)c1sccc1Cl.
What is the InChIKey of N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is NFCMIGVZQCPYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClF2NS/c1-2-6-20-13(15-11(17)5-7-21-15)8-9-12(18)4-3-10(16)14(9)19/h3-5,7,13,20H,2,6,8H2,1H3.
What are the key properties of N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine?
N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 394.71 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 106274329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).