N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine

C18H21BrFN — CID 43769191

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C18H21BrFN/c1-13(8-9-15-6-4-3-5-7-15)21-14(2)16-10-11-18(20)17(19)12-16/h3-7,10-14,21H,8-9H2,1-2H3
InChIKeyHDQGPJSAFNZLJF-UHFFFAOYSA-N
MW350.28 g/mol
LogP5.26
Rot. Bonds6

About N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine

N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine (PubChem CID 43769191) has the molecular formula C18H21BrFN and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine
PubChem CID43769191
Molecular FormulaC18H21BrFN
Molecular Weight350.28 g/mol
Exact Mass349.08
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C18H21BrFN/c1-13(8-9-15-6-4-3-5-7-15)21-14(2)16-10-11-18(20)17(19)12-16/h3-7,10-14,21H,8-9H2,1-2H3
InChIKeyHDQGPJSAFNZLJF-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.28
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-phenylpropan-2-amine
CID 63462421
3-[1-(3-bromo-4-fluorophenyl)ethylamino]butan-1-ol
CID 81339647
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-phenylbutan-2-amine
CID 81352287
N-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine
CID 81359942
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-phenylethanamine
CID 43755957
(2R)-2-[1-(3-bromo-4-fluorophenyl)ethylamino]-3-phenylpropan-1-ol
CID 104926128
(2S)-4-phenyl-N-[(1R)-1-phenylethyl]butan-2-amine
CID 12814796
(2S)-2-[1-(3-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103788936
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 82963507
N-[1-(2,5-difluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 43110371
2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945400
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81354744

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine (CID 43769191) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine is CC(CCc1ccccc1)NC(C)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine?
The InChIKey is HDQGPJSAFNZLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN/c1-13(8-9-15-6-4-3-5-7-15)21-14(2)16-10-11-18(20)17(19)12-16/h3-7,10-14,21H,8-9H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine?
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine has a molecular weight of 350.28 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 43769191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).