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

C17H18BrClFN — CID 63418360

IUPACN-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(Br)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H18BrClFN/c1-2-8-21-17(10-12-4-3-5-14(18)9-12)13-6-7-16(20)15(19)11-13/h3-7,9,11,17,21H,2,8,10H2,1H3
InChIKeyXVMPOPOWALGIQM-UHFFFAOYSA-N
MW370.69 g/mol
LogP5.53
Rot. Bonds6

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

N-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine (PubChem CID 63418360) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
PubChem CID63418360
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC NameN-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(Br)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H18BrClFN/c1-2-8-21-17(10-12-4-3-5-14(18)9-12)13-6-7-16(20)15(19)11-13/h3-7,9,11,17,21H,2,8,10H2,1H3
InChIKeyXVMPOPOWALGIQM-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

2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-N-ethylethanamine
CID 63418487
N-[1-(4-bromo-3-chlorophenyl)-2-(3-bromophenyl)ethyl]propan-1-amine
CID 81291663
N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
CID 103039790
N-[2-(3-bromophenyl)-1-(4-bromophenyl)ethyl]propan-1-amine
CID 60817937
N-[1-(3-bromophenyl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103048462
N-[1-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)ethyl]propan-1-amine
CID 63526752
2-(3-bromophenyl)-N-ethyl-1-(3-fluoro-4-methylphenyl)ethanamine
CID 60819247
N-[1-(3-bromo-4-fluorophenyl)-2-phenylethyl]propan-1-amine
CID 79747525
N-[2-(3-chlorophenyl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 60818258
N-[1-(3-bromophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 60818147
N-[2-(4-chloro-3-fluorophenyl)-1-(3-chlorophenyl)ethyl]propan-1-amine
CID 107884482
N-[1-(3,4-dichlorophenyl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 63414967

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine (CID 63418360) is N-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine is CCCNC(Cc1cccc(Br)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is XVMPOPOWALGIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-2-8-21-17(10-12-4-3-5-14(18)9-12)13-6-7-16(20)15(19)11-13/h3-7,9,11,17,21H,2,8,10H2,1H3.
What are the key properties of N-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine?
N-[2-(3-bromophenyl)-1-(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-[2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 63418360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).