1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine

C16H17BrFN — CID 106647676

IUPAC1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine
SMILESCc1ccc(CCC(N)c2cccc(Br)c2F)cc1
InChIInChI=1S/C16H17BrFN/c1-11-5-7-12(8-6-11)9-10-15(19)13-3-2-4-14(17)16(13)18/h2-8,15H,9-10,19H2,1H3
InChIKeyZJHFQWVPGMICSW-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.53
Rot. Bonds4

About 1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine

1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine (PubChem CID 106647676) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine
PubChem CID106647676
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC Name1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine
SMILESCc1ccc(CCC(N)c2cccc(Br)c2F)cc1
InChIInChI=1S/C16H17BrFN/c1-11-5-7-12(8-6-11)9-10-15(19)13-3-2-4-14(17)16(13)18/h2-8,15H,9-10,19H2,1H3
InChIKeyZJHFQWVPGMICSW-UHFFFAOYSA-N
XLogP4.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-2-fluorophenyl)butan-1-amine
CID 103692974
(1R)-1-(3-bromo-2-fluorophenyl)propan-1-amine
CID 131190372
1-(3-bromo-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 106645991
(1R)-1-(3-bromo-2-fluorophenyl)-2-fluoroethanamine
CID 124707209
1-(3-bromo-2-fluorophenyl)undecan-1-amine
CID 107952817
(1R)-1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171203694
1-(3-bromo-2-fluorophenyl)-4-methoxypentan-1-amine
CID 106647954
1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 115864744
(1R)-1-(3-bromo-2-fluorophenyl)-3-methylbutan-1-amine
CID 130869354
(1R)-1-(3-bromo-2-fluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171203680
1-(3-bromo-2-fluorophenyl)-3-methylbut-3-en-1-amine
CID 107953308
(2R)-2-amino-2-(3-bromo-2-fluorophenyl)ethanol
CID 66514745

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine (CID 106647676) is 1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine is Cc1ccc(CCC(N)c2cccc(Br)c2F)cc1.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine?
The InChIKey is ZJHFQWVPGMICSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-11-5-7-12(8-6-11)9-10-15(19)13-3-2-4-14(17)16(13)18/h2-8,15H,9-10,19H2,1H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine?
1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine has a molecular weight of 322.22 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 106647676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).