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

C17H18BrClFN — CID 106762282

IUPACN-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine
SMILESCCCNC(Cc1ccccc1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C17H18BrClFN/c1-2-10-21-15(11-12-6-4-3-5-7-12)13-8-9-14(18)16(19)17(13)20/h3-9,15,21H,2,10-11H2,1H3
InChIKeyMVCWIPGPHAVHDF-UHFFFAOYSA-N
MW370.69 g/mol
LogP5.53
Rot. Bonds6

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

N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine (PubChem CID 106762282) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine
PubChem CID106762282
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC NameN-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine
SMILESCCCNC(Cc1ccccc1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C17H18BrClFN/c1-2-10-21-15(11-12-6-4-3-5-7-12)13-8-9-14(18)16(19)17(13)20/h3-9,15,21H,2,10-11H2,1H3
InChIKeyMVCWIPGPHAVHDF-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

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-chlorophenyl)-N-ethylethanamine
CID 106762300
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-bromophenyl)-N-ethylethanamine
CID 106762284
N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 106762580
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 106762425
N-[1-(2-chlorophenyl)-2-phenylethyl]propan-1-amine
CID 63412426
N-[1-(3-bromo-2-fluorophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 106645345
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine
CID 106762446
N-[1-(2-chloro-4,5-dimethylphenyl)-2-phenylethyl]propan-1-amine
CID 115484151
N-[1-(3-bromo-4-fluorophenyl)-2-phenylethyl]propan-1-amine
CID 79747525
1-(2,3-difluoro-4-methylphenyl)-N-ethyl-2-phenylethanamine
CID 107513135
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)ethyl]hydrazine
CID 106765191
N-[1-(2-bromophenyl)-2-(4-bromophenyl)ethyl]propan-1-amine
CID 63415176

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine (CID 106762282) is N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine is CCCNC(Cc1ccccc1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine?
The InChIKey is MVCWIPGPHAVHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-2-10-21-15(11-12-6-4-3-5-7-12)13-8-9-14(18)16(19)17(13)20/h3-9,15,21H,2,10-11H2,1H3.
What are the key properties of N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine?
N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]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-bromo-3-chloro-2-fluorophenyl)-2-phenylethyl]propan-1-amine is sourced from PubChem (CID 106762282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).