4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine

C14H12BrF3N2 — CID 116735859

IUPAC4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NCCc1cc(F)cc(F)c1
InChIInChI=1S/C14H12BrF3N2/c15-11-6-14(13(19)7-12(11)18)20-2-1-8-3-9(16)5-10(17)4-8/h3-7,20H,1-2,19H2
InChIKeyLHOWYJODJQOGGS-UHFFFAOYSA-N
MW345.16 g/mol
LogP4.10
Rot. Bonds4

About 4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine

4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine (PubChem CID 116735859) has the molecular formula C14H12BrF3N2 and a molecular weight of 345.16 g/mol. Its IUPAC name is 4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine
PubChem CID116735859
Molecular FormulaC14H12BrF3N2
Molecular Weight345.16 g/mol
Exact Mass344.01
IUPAC Name4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NCCc1cc(F)cc(F)c1
InChIInChI=1S/C14H12BrF3N2/c15-11-6-14(13(19)7-12(11)18)20-2-1-8-3-9(16)5-10(17)4-8/h3-7,20H,1-2,19H2
InChIKeyLHOWYJODJQOGGS-UHFFFAOYSA-N
XLogP4.10
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 54.10
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

4-bromo-5-fluoro-1-N-[2-(4-fluorophenyl)ethyl]benzene-1,2-diamine
CID 66112244
1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63599783
4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 106037471
4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 106393728
4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
CID 66110524
2-(2-amino-5-bromo-4-fluoroanilino)ethylurea
CID 116736207
4-bromo-2-N-[2-[di(propan-2-yl)amino]ethyl]-5-fluorobenzene-1,2-diamine
CID 116735336
5-(2-amino-5-bromo-4-fluoroanilino)pentan-2-ol
CID 106119789
N-[2-(2-amino-5-bromo-4-fluoroanilino)ethyl]acetamide
CID 116735517
4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine
CID 116736058
3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile
CID 62605345
4-bromo-5-fluoro-1-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 106393762

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine (CID 116735859) is 4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine is Nc1cc(F)c(Br)cc1NCCc1cc(F)cc(F)c1.
What is the InChIKey of 4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine?
The InChIKey is LHOWYJODJQOGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2/c15-11-6-14(13(19)7-12(11)18)20-2-1-8-3-9(16)5-10(17)4-8/h3-7,20H,1-2,19H2.
What are the key properties of 4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine?
4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine has a molecular weight of 345.16 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 116735859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).