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

C16H16Br2FN — CID 106645447

IUPACN-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1Br)c1cccc(Br)c1F
InChIInChI=1S/C16H16Br2FN/c1-2-10-20-16(11-6-3-4-8-13(11)17)12-7-5-9-14(18)15(12)19/h3-9,16,20H,2,10H2,1H3
InChIKeySEKNMDMDKKMKLW-UHFFFAOYSA-N
MW401.12 g/mol
LogP5.44
Rot. Bonds5

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

N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine (PubChem CID 106645447) has the molecular formula C16H16Br2FN and a molecular weight of 401.12 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
PubChem CID106645447
Molecular FormulaC16H16Br2FN
Molecular Weight401.12 g/mol
Exact Mass398.96
IUPAC NameN-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1Br)c1cccc(Br)c1F
InChIInChI=1S/C16H16Br2FN/c1-2-10-20-16(11-6-3-4-8-13(11)17)12-7-5-9-14(18)15(12)19/h3-9,16,20H,2,10H2,1H3
InChIKeySEKNMDMDKKMKLW-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.12
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromophenyl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513248
N-[(3-bromo-2-fluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 106645250
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 106646205
N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106645482
N-[(3-bromo-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 106645278
N-[(3-bromo-2-fluorophenyl)-(3-methyl-4-pyridinyl)methyl]propan-1-amine
CID 106646023
N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 106647972
N-[(3-bromo-2-fluorophenyl)-(2-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 106648080
N-[bis(2,3-difluorophenyl)methyl]propan-1-amine
CID 115862083
N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]propan-1-amine
CID 106645887
N-[(2-bromo-6-fluorophenyl)-(2,3-difluorophenyl)methyl]propan-1-amine
CID 114887381
N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106645666

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine (CID 106645447) is N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine is CCCNC(c1ccccc1Br)c1cccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine?
The InChIKey is SEKNMDMDKKMKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FN/c1-2-10-20-16(11-6-3-4-8-13(11)17)12-7-5-9-14(18)15(12)19/h3-9,16,20H,2,10H2,1H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine?
N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine has a molecular weight of 401.12 g/mol, XLogP of 5.44, 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)-(2-bromophenyl)methyl]propan-1-amine is sourced from PubChem (CID 106645447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).