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

C11H14BrClFN — CID 106844787

IUPAC4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine
SMILESFc1c(Cl)cccc1CNCCCCBr
InChIInChI=1S/C11H14BrClFN/c12-6-1-2-7-15-8-9-4-3-5-10(13)11(9)14/h3-5,15H,1-2,6-8H2
InChIKeyDLTQSBVCYLTVRQ-UHFFFAOYSA-N
MW294.59 g/mol
LogP3.74
Rot. Bonds6

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

4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine (PubChem CID 106844787) has the molecular formula C11H14BrClFN and a molecular weight of 294.59 g/mol. Its IUPAC name is 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine
PubChem CID106844787
Molecular FormulaC11H14BrClFN
Molecular Weight294.59 g/mol
Exact Mass293.00
IUPAC Name4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine
SMILESFc1c(Cl)cccc1CNCCCCBr
InChIInChI=1S/C11H14BrClFN/c12-6-1-2-7-15-8-9-4-3-5-10(13)11(9)14/h3-5,15H,1-2,6-8H2
InChIKeyDLTQSBVCYLTVRQ-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.59
LogP ≤ 53.74
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'}

Analyze 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-chloro-2-fluorophenyl)methyl]-5-iodopentan-1-amine
CID 107320165
3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 115695701
2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol
CID 103992603
3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile
CID 114487253
N,N'-bis[(2-chlorophenyl)methyl]hexane-1,6-diamine
CID 16340
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103761972
N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine
CID 115695732
N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 114487249
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 115695900
6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine
CID 107845726
1-(3-chloro-2-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 115656735
4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114489002

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine?
The IUPAC name of 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine (CID 106844787) is 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine?
The canonical SMILES for 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine is Fc1c(Cl)cccc1CNCCCCBr.
What is the InChIKey of 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine?
The InChIKey is DLTQSBVCYLTVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClFN/c12-6-1-2-7-15-8-9-4-3-5-10(13)11(9)14/h3-5,15H,1-2,6-8H2.
What are the key properties of 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine?
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine has a molecular weight of 294.59 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine is sourced from PubChem (CID 106844787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).