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

C10H12BrClFN — CID 114859372

IUPAC3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine
SMILESFc1cc(Cl)ccc1CNCCCBr
InChIInChI=1S/C10H12BrClFN/c11-4-1-5-14-7-8-2-3-9(12)6-10(8)13/h2-3,6,14H,1,4-5,7H2
InChIKeyYVLQPHAVVOXCAC-UHFFFAOYSA-N
MW280.57 g/mol
LogP3.35
Rot. Bonds5

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

3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine (PubChem CID 114859372) has the molecular formula C10H12BrClFN and a molecular weight of 280.57 g/mol. Its IUPAC name is 3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine
PubChem CID114859372
Molecular FormulaC10H12BrClFN
Molecular Weight280.57 g/mol
Exact Mass278.98
IUPAC Name3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine
SMILESFc1cc(Cl)ccc1CNCCCBr
InChIInChI=1S/C10H12BrClFN/c11-4-1-5-14-7-8-2-3-9(12)6-10(8)13/h2-3,6,14H,1,4-5,7H2
InChIKeyYVLQPHAVVOXCAC-UHFFFAOYSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine
CID 114859443
N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine
CID 114841319
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114841353
N-[(2,4-dichlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733095
N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115742344
N-[(4-chloro-2-fluorophenyl)methyl]formamide
CID 88924911
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733054
6-[(2-bromo-4-chlorophenyl)methylamino]hexan-1-ol
CID 103924152
N-[(2-bromo-5-chlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115732926
N-[(4-chloro-2-fluorophenyl)methyl]-2-pyridin-3-ylethanamine
CID 114842036
N-[(2,4-dichlorophenyl)methyl]pentan-1-amine
CID 4716694
N-[(2,5-dichlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115762676

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of 3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine (CID 114859372) is 3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine is Fc1cc(Cl)ccc1CNCCCBr.
What is the InChIKey of 3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine?
The InChIKey is YVLQPHAVVOXCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClFN/c11-4-1-5-14-7-8-2-3-9(12)6-10(8)13/h2-3,6,14H,1,4-5,7H2.
What are the key properties of 3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine?
3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine has a molecular weight of 280.57 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 114859372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).