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

C16H24BrF2N — CID 106274055

IUPAC1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine
SMILESCCCNC(Cc1c(F)ccc(Br)c1F)CC(C)CC
InChIInChI=1S/C16H24BrF2N/c1-4-8-20-12(9-11(3)5-2)10-13-15(18)7-6-14(17)16(13)19/h6-7,11-12,20H,4-5,8-10H2,1-3H3
InChIKeyVBXLGNHKRIAKTC-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.07
Rot. Bonds8

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

1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine (PubChem CID 106274055) has the molecular formula C16H24BrF2N and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine
PubChem CID106274055
Molecular FormulaC16H24BrF2N
Molecular Weight348.28 g/mol
Exact Mass347.11
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine
SMILESCCCNC(Cc1c(F)ccc(Br)c1F)CC(C)CC
InChIInChI=1S/C16H24BrF2N/c1-4-8-20-12(9-11(3)5-2)10-13-15(18)7-6-14(17)16(13)19/h6-7,11-12,20H,4-5,8-10H2,1-3H3
InChIKeyVBXLGNHKRIAKTC-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.07
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)-4,4-dimethyl-N-propylpentan-2-amine
CID 106267363
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-(2-chloro-6-fluorophenyl)-4-methyl-N-propylhexan-2-amine
CID 63419898
1-(3,4-difluorophenyl)-4-methyl-N-propylhexan-2-amine
CID 114875109
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-propylpentan-2-amine
CID 106268490
1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine
CID 106272992
1-(3-bromo-2,6-difluorophenyl)-N-methylhexan-2-amine
CID 114166237
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine
CID 106263388
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine
CID 106274146
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine
CID 106268168

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine (CID 106274055) is 1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine is CCCNC(Cc1c(F)ccc(Br)c1F)CC(C)CC.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine?
The InChIKey is VBXLGNHKRIAKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrF2N/c1-4-8-20-12(9-11(3)5-2)10-13-15(18)7-6-14(17)16(13)19/h6-7,11-12,20H,4-5,8-10H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine?
1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine has a molecular weight of 348.28 g/mol, XLogP of 5.07, 8 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-methyl-N-propylhexan-2-amine is sourced from PubChem (CID 106274055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).