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

C17H18BrClFN — CID 43692302

IUPAC1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
SMILESCCC(NC(C)c1ccc(F)c(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrClFN/c1-3-17(12-4-7-14(18)8-5-12)21-11(2)13-6-9-16(20)15(19)10-13/h4-11,17,21H,3H2,1-2H3
InChIKeySXWKQPKFKWTDHP-UHFFFAOYSA-N
MW370.69 g/mol
LogP6.04
Rot. Bonds5

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

1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine (PubChem CID 43692302) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
PubChem CID43692302
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC Name1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
SMILESCCC(NC(C)c1ccc(F)c(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrClFN/c1-3-17(12-4-7-14(18)8-5-12)21-11(2)13-6-9-16(20)15(19)10-13/h4-11,17,21H,3H2,1-2H3
InChIKeySXWKQPKFKWTDHP-UHFFFAOYSA-N
XLogP6.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.69
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of 1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine (CID 43692302) is 1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine is CCC(NC(C)c1ccc(F)c(Cl)c1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is SXWKQPKFKWTDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-3-17(12-4-7-14(18)8-5-12)21-11(2)13-6-9-16(20)15(19)10-13/h4-11,17,21H,3H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine?
1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine has a molecular weight of 370.69 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 43692302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).