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

C16H24BrF2N — CID 106272992

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine
SMILESCCCNC(CCC)CCCc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H24BrF2N/c1-3-6-12(20-11-4-2)7-5-8-13-15(18)10-9-14(17)16(13)19/h9-10,12,20H,3-8,11H2,1-2H3
InChIKeyACLLXQSVGYXYIH-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.22
Rot. Bonds9

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

1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine (PubChem CID 106272992) has the molecular formula C16H24BrF2N and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine
PubChem CID106272992
Molecular FormulaC16H24BrF2N
Molecular Weight348.28 g/mol
Exact Mass347.11
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine
SMILESCCCNC(CCC)CCCc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H24BrF2N/c1-3-6-12(20-11-4-2)7-5-8-13-15(18)10-9-14(17)16(13)19/h9-10,12,20H,3-8,11H2,1-2H3
InChIKeyACLLXQSVGYXYIH-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.22
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

6-(3-bromo-2,6-difluorophenyl)-N-methylhexan-3-amine
CID 114166902
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine
CID 106263388
3-(3-bromo-2,6-difluorophenyl)-N-methylpropan-1-amine
CID 106943498
1-(3-bromo-2,6-difluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 106267363
1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine
CID 106274055
4-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-N-ethylbutan-1-amine
CID 106273011
1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 106267109
1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 106267485
1-(3-bromo-2,6-difluorophenyl)-N-methylhexan-2-amine
CID 114166237
6-(3-bromo-2,6-difluorophenyl)-2,2-dimethylhexan-3-ol
CID 106273091
1-(5-fluoro-2-methylphenyl)-N-propylheptan-4-amine
CID 105375522
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine (CID 106272992) is 1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine is CCCNC(CCC)CCCc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine?
The InChIKey is ACLLXQSVGYXYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrF2N/c1-3-6-12(20-11-4-2)7-5-8-13-15(18)10-9-14(17)16(13)19/h9-10,12,20H,3-8,11H2,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine?
1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine has a molecular weight of 348.28 g/mol, XLogP of 5.22, 9 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)-N-propylheptan-4-amine is sourced from PubChem (CID 106272992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).