3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine

C13H12BrFN2 — CID 61401610

IUPAC3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(NCc2ccccc2Br)c1
InChIInChI=1S/C13H12BrFN2/c14-13-4-2-1-3-9(13)8-17-12-6-10(15)5-11(16)7-12/h1-7,17H,8,16H2
InChIKeyQEBPWRMVUGCMAC-UHFFFAOYSA-N
MW295.15 g/mol
LogP3.78
Rot. Bonds3

About 3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine

3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine (PubChem CID 61401610) has the molecular formula C13H12BrFN2 and a molecular weight of 295.15 g/mol. Its IUPAC name is 3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine
PubChem CID61401610
Molecular FormulaC13H12BrFN2
Molecular Weight295.15 g/mol
Exact Mass294.02
IUPAC Name3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(NCc2ccccc2Br)c1
InChIInChI=1S/C13H12BrFN2/c14-13-4-2-1-3-9(13)8-17-12-6-10(15)5-11(16)7-12/h1-7,17H,8,16H2
InChIKeyQEBPWRMVUGCMAC-UHFFFAOYSA-N
XLogP3.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-3-N-[(2-fluorophenyl)methyl]benzene-1,3-diamine
CID 60876320
3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine
CID 60875169
2-bromo-6-[(3,5-difluoroanilino)methyl]phenol
CID 61389992
N-[(2-bromophenyl)methyl]-2,6-dichloro-4-fluoroaniline
CID 83076808
5-fluoro-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine
CID 61285074
2-amino-5-[(2-bromophenyl)methylamino]benzoic acid
CID 61413975
5-fluoro-3-N-(pyridin-3-ylmethyl)benzene-1,3-diamine
CID 60876890
N-[(2-bromophenyl)methyl]-2,6-difluoroaniline
CID 28879071
4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline
CID 28537521
1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590055
N-[(2-bromophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769241
2-[2-[(3-fluoro-5-methylanilino)methyl]phenyl]acetic acid
CID 115462142

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine?
The IUPAC name of 3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine (CID 61401610) is 3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine is Nc1cc(F)cc(NCc2ccccc2Br)c1.
What is the InChIKey of 3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine?
The InChIKey is QEBPWRMVUGCMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2/c14-13-4-2-1-3-9(13)8-17-12-6-10(15)5-11(16)7-12/h1-7,17H,8,16H2.
What are the key properties of 3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine?
3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine has a molecular weight of 295.15 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 61401610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).