N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine

C15H22BrClFNS — CID 106762580

IUPACN-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCC(C)C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C15H22BrClFNS/c1-4-7-19-13(9-20-8-10(2)3)11-5-6-12(16)14(17)15(11)18/h5-6,10,13,19H,4,7-9H2,1-3H3
InChIKeyZFXHTKPPZMUXMP-UHFFFAOYSA-N
MW382.77 g/mol
LogP5.67
Rot. Bonds8

About N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine

N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine (PubChem CID 106762580) has the molecular formula C15H22BrClFNS and a molecular weight of 382.77 g/mol. Its IUPAC name is N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
PubChem CID106762580
Molecular FormulaC15H22BrClFNS
Molecular Weight382.77 g/mol
Exact Mass381.03
IUPAC NameN-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCC(C)C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C15H22BrClFNS/c1-4-7-19-13(9-20-8-10(2)3)11-5-6-12(16)14(17)15(11)18/h5-6,10,13,19H,4,7-9H2,1-3H3
InChIKeyZFXHTKPPZMUXMP-UHFFFAOYSA-N
XLogP5.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.77
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine
CID 106762282
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 106645644
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-propan-2-ylsulfanylethyl]hydrazine
CID 106765272
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 106762425
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 106764663
N-ethyl-2-(2-methylpropylsulfanyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 65134970
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
CID 106764869
N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 65135548
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 106764829
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 106942556
N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 103433571
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-chlorophenyl)-N-ethylethanamine
CID 106762300

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine (CID 106762580) is N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine is CCCNC(CSCC(C)C)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The InChIKey is ZFXHTKPPZMUXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClFNS/c1-4-7-19-13(9-20-8-10(2)3)11-5-6-12(16)14(17)15(11)18/h5-6,10,13,19H,4,7-9H2,1-3H3.
What are the key properties of N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine has a molecular weight of 382.77 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 106762580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).