N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine

C14H18BrClFNO2 — CID 106764367

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)c(Cl)c1F)C1COCCO1
InChIInChI=1S/C14H18BrClFNO2/c1-2-5-18-14(11-8-19-6-7-20-11)9-3-4-10(15)12(16)13(9)17/h3-4,11,14,18H,2,5-8H2,1H3
InChIKeyLVBPTDCEUSROFY-UHFFFAOYSA-N
MW366.66 g/mol
LogP3.70
Rot. Bonds5

About N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine

N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine (PubChem CID 106764367) has the molecular formula C14H18BrClFNO2 and a molecular weight of 366.66 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
PubChem CID106764367
Molecular FormulaC14H18BrClFNO2
Molecular Weight366.66 g/mol
Exact Mass365.02
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)c(Cl)c1F)C1COCCO1
InChIInChI=1S/C14H18BrClFNO2/c1-2-5-18-14(11-8-19-6-7-20-11)9-3-4-10(15)12(16)13(9)17/h3-4,11,14,18H,2,5-8H2,1H3
InChIKeyLVBPTDCEUSROFY-UHFFFAOYSA-N
XLogP3.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.66
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 106764501
N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 79747032
N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 81473205
N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 115867535
N-[(2,6-difluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 65352954
N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 65352236
[(4-bromo-3-chloro-2-fluorophenyl)-(4-propylmorpholin-2-yl)methyl]hydrazine
CID 106765331
N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
CID 107476476
N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
CID 105032985
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 105042381
N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 62805613
N-[1,4-dioxan-2-yl-(3-methylphenyl)methyl]propan-1-amine
CID 65352691

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine (CID 106764367) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(Br)c(Cl)c1F)C1COCCO1.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The InChIKey is LVBPTDCEUSROFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFNO2/c1-2-5-18-14(11-8-19-6-7-20-11)9-3-4-10(15)12(16)13(9)17/h3-4,11,14,18H,2,5-8H2,1H3.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine has a molecular weight of 366.66 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106764367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).