1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine

C16H18BrFN2 — CID 65193601

IUPAC1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine
SMILESCC(NC(CN)c1ccc(F)c(Br)c1)c1ccccc1
InChIInChI=1S/C16H18BrFN2/c1-11(12-5-3-2-4-6-12)20-16(10-19)13-7-8-15(18)14(17)9-13/h2-9,11,16,20H,10,19H2,1H3
InChIKeyVCANHZVUBUFQRW-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.94
Rot. Bonds5

About 1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine

1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine (PubChem CID 65193601) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine
PubChem CID65193601
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine
SMILESCC(NC(CN)c1ccc(F)c(Br)c1)c1ccccc1
InChIInChI=1S/C16H18BrFN2/c1-11(12-5-3-2-4-6-12)20-16(10-19)13-7-8-15(18)14(17)9-13/h2-9,11,16,20H,10,19H2,1H3
InChIKeyVCANHZVUBUFQRW-UHFFFAOYSA-N
XLogP3.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-phenylethanamine
CID 43755957
1-(3,4-dimethylphenyl)-N-(1-phenylethyl)ethane-1,2-diamine
CID 65193661
1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 102912496
1-(4-chloro-2-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine
CID 114843231
1-(3-bromo-4-fluorophenyl)-N-(2-bromophenyl)ethane-1,2-diamine
CID 65383419
1-(4,5-dibromofuran-2-yl)-N-(1-phenylethyl)ethane-1,2-diamine
CID 65193812
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-phenylpropan-2-amine
CID 63462421
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 60944542
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 43769191
1-[4-(dimethylamino)phenyl]-N-(1-phenylethyl)ethane-1,2-diamine
CID 65193818
1-(3-bromo-4-fluorophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43768152
1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine
CID 65383347

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine (CID 65193601) is 1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine is CC(NC(CN)c1ccc(F)c(Br)c1)c1ccccc1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine?
The InChIKey is VCANHZVUBUFQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-11(12-5-3-2-4-6-12)20-16(10-19)13-7-8-15(18)14(17)9-13/h2-9,11,16,20H,10,19H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine?
1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine has a molecular weight of 337.24 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine is sourced from PubChem (CID 65193601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).