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

C17H18BrClFN — CID 103039790

IUPACN-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrClFN/c1-2-9-21-17(13-4-6-14(18)7-5-13)11-12-3-8-16(20)15(19)10-12/h3-8,10,17,21H,2,9,11H2,1H3
InChIKeyAOAJJUVUKAPXRJ-UHFFFAOYSA-N
MW370.69 g/mol
LogP5.53
Rot. Bonds6

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

N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine (PubChem CID 103039790) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
PubChem CID103039790
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC NameN-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrClFN/c1-2-9-21-17(13-4-6-14(18)7-5-13)11-12-3-8-16(20)15(19)10-12/h3-8,10,17,21H,2,9,11H2,1H3
InChIKeyAOAJJUVUKAPXRJ-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.69
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
CID 63418360
N-[2-(3-bromo-4-fluorophenyl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414506
N-[2-(3-bromophenyl)-1-(4-bromophenyl)ethyl]propan-1-amine
CID 60817937
N-[1-(4-bromophenyl)-2-(2-chloro-5-fluorophenyl)ethyl]propan-1-amine
CID 102618475
N-[2-(4-bromophenyl)-1-(3-chlorophenyl)ethyl]propan-1-amine
CID 60819176
2-(3-chloro-4-fluorophenyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 103039760
N-[1-(4-bromophenyl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 60818106
N-[2-(5-bromo-3-pyridinyl)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 104801058
N-[1-(5-bromo-2-chlorophenyl)-2-(4-bromophenyl)ethyl]propan-1-amine
CID 63528081
N-[2-(3,4-dichlorophenyl)-1-phenylethyl]propan-1-amine
CID 63413061
1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine
CID 103039834
N-[2-(3-chlorophenyl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 60818258

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine (CID 103039790) is N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)c(Cl)c1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is AOAJJUVUKAPXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-2-9-21-17(13-4-6-14(18)7-5-13)11-12-3-8-16(20)15(19)10-12/h3-8,10,17,21H,2,9,11H2,1H3.
What are the key properties of N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine?
N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine has a molecular weight of 370.69 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 103039790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).