N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine

C17H18BrF2N — CID 106645482

IUPACN-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1C)c1cccc(Br)c1F
InChIInChI=1S/C17H18BrF2N/c1-3-9-21-17(13-5-4-6-15(18)16(13)20)14-10-12(19)8-7-11(14)2/h4-8,10,17,21H,3,9H2,1-2H3
InChIKeyCEKRYIUYUSUIMF-UHFFFAOYSA-N
MW354.24 g/mol
LogP5.12
Rot. Bonds5

About N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine

N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine (PubChem CID 106645482) has the molecular formula C17H18BrF2N and a molecular weight of 354.24 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
PubChem CID106645482
Molecular FormulaC17H18BrF2N
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC NameN-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1C)c1cccc(Br)c1F
InChIInChI=1S/C17H18BrF2N/c1-3-9-21-17(13-5-4-6-15(18)16(13)20)14-10-12(19)8-7-11(14)2/h4-8,10,17,21H,3,9H2,1-2H3
InChIKeyCEKRYIUYUSUIMF-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-chloro-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 64715289
N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
CID 106645447
N-[(2-chloro-5-fluorophenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 105397260
N-[(3-bromo-2-fluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 106645250
N-[(3-bromo-2-fluorophenyl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 106645960
N-[(3-bromo-2-fluorophenyl)-(3-methyl-4-pyridinyl)methyl]propan-1-amine
CID 106646023
N-[(2-bromophenyl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513248
N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 115850260
N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79723126
N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]propan-1-amine
CID 106645887
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 106646205
N-[(2,5-dibromothiophen-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63504406

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine (CID 106645482) is N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine is CCCNC(c1cc(F)ccc1C)c1cccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
The InChIKey is CEKRYIUYUSUIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N/c1-3-9-21-17(13-5-4-6-15(18)16(13)20)14-10-12(19)8-7-11(14)2/h4-8,10,17,21H,3,9H2,1-2H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine has a molecular weight of 354.24 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 106645482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).