1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine

C17H19BrFNO — CID 115818682

IUPAC1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine
SMILESCOc1ccc(CCC(N)Cc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C17H19BrFNO/c1-21-15-7-3-12(4-8-15)2-6-14(20)10-13-5-9-17(19)16(18)11-13/h3-5,7-9,11,14H,2,6,10,20H2,1H3
InChIKeyYUDLADIZGRHVRL-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.10
Rot. Bonds6

About 1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine

1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine (PubChem CID 115818682) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine
PubChem CID115818682
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine
SMILESCOc1ccc(CCC(N)Cc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C17H19BrFNO/c1-21-15-7-3-12(4-8-15)2-6-14(20)10-13-5-9-17(19)16(18)11-13/h3-5,7-9,11,14H,2,6,10,20H2,1H3
InChIKeyYUDLADIZGRHVRL-UHFFFAOYSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine
CID 107892055
1-(4-bromothiophen-2-yl)-4-(4-methoxyphenyl)butan-2-amine
CID 115847825
1-(4-ethylphenyl)-4-(4-methoxyphenyl)butan-2-amine
CID 115803356
1-(5-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 114894603
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)propan-2-amine
CID 103039883
1-(3-fluoro-4-methoxyphenyl)-4-(4-methylphenyl)butan-2-amine
CID 105122506
1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine
CID 115818090
1-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)-2-methylpropan-2-amine
CID 63273009
1-(5-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 114886007
1-(3-fluoro-4-methoxyphenyl)-4-pyridin-4-ylbutan-2-amine
CID 105122524
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
1-(3-bromo-4-fluorophenyl)-4-cyclopentylbutan-2-amine
CID 115818846

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine (CID 115818682) is 1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine is COc1ccc(CCC(N)Cc2ccc(F)c(Br)c2)cc1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine?
The InChIKey is YUDLADIZGRHVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-21-15-7-3-12(4-8-15)2-6-14(20)10-13-5-9-17(19)16(18)11-13/h3-5,7-9,11,14H,2,6,10,20H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine?
1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine has a molecular weight of 352.25 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine is sourced from PubChem (CID 115818682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).