1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine

C16H16BrF2N — CID 106267021

IUPAC1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine
SMILESNC(CCc1ccccc1)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H16BrF2N/c17-14-8-9-15(18)13(16(14)19)10-12(20)7-6-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10,20H2
InChIKeyRLJUVXAAFLDKJH-UHFFFAOYSA-N
MW340.21 g/mol
LogP4.23
Rot. Bonds5

About 1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine

1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine (PubChem CID 106267021) has the molecular formula C16H16BrF2N and a molecular weight of 340.21 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine
PubChem CID106267021
Molecular FormulaC16H16BrF2N
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine
SMILESNC(CCc1ccccc1)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H16BrF2N/c17-14-8-9-15(18)13(16(14)19)10-12(20)7-6-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10,20H2
InChIKeyRLJUVXAAFLDKJH-UHFFFAOYSA-N
XLogP4.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-5,5,5-trifluoropentan-2-amine
CID 106268059
1-(3-bromo-2,6-difluorophenyl)octan-2-amine
CID 106274291
1-(3-bromo-2,6-difluorophenyl)decan-2-amine
CID 106274012
1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol
CID 106265334
1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine
CID 106274256
1,4-diphenylbutan-2-amine
CID 60820174
1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-amine
CID 55095032
[1-(3-bromo-2,6-difluorophenyl)-3-phenoxypropan-2-yl]hydrazine
CID 106270864
1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol
CID 106274397
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489
(2S,5R)-1,7-diphenylheptane-2,5-diamine
CID 126603451

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine (CID 106267021) is 1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine is NC(CCc1ccccc1)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine?
The InChIKey is RLJUVXAAFLDKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N/c17-14-8-9-15(18)13(16(14)19)10-12(20)7-6-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10,20H2.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine?
1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine has a molecular weight of 340.21 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine is sourced from PubChem (CID 106267021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).