1-(3-bromo-2,6-difluorophenyl)octan-2-amine

C14H20BrF2N — CID 106274291

IUPAC1-(3-bromo-2,6-difluorophenyl)octan-2-amine
SMILESCCCCCCC(N)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H20BrF2N/c1-2-3-4-5-6-10(18)9-11-13(16)8-7-12(15)14(11)17/h7-8,10H,2-6,9,18H2,1H3
InChIKeyZOLASRBXVCQZGQ-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.57
Rot. Bonds7

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

1-(3-bromo-2,6-difluorophenyl)octan-2-amine (PubChem CID 106274291) has the molecular formula C14H20BrF2N and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)octan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)octan-2-amine
PubChem CID106274291
Molecular FormulaC14H20BrF2N
Molecular Weight320.22 g/mol
Exact Mass319.07
IUPAC Name1-(3-bromo-2,6-difluorophenyl)octan-2-amine
SMILESCCCCCCC(N)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H20BrF2N/c1-2-3-4-5-6-10(18)9-11-13(16)8-7-12(15)14(11)17/h7-8,10H,2-6,9,18H2,1H3
InChIKeyZOLASRBXVCQZGQ-UHFFFAOYSA-N
XLogP4.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)decan-2-amine
CID 106274012
1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine
CID 106274256
1-(3-bromo-2,6-difluorophenyl)-5,5,5-trifluoropentan-2-amine
CID 106268059
1-(3-bromo-2,6-difluorophenyl)-N-methylhexan-2-amine
CID 114166237
1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine
CID 106267021
1-(3-bromo-2,6-difluorophenyl)-3-methoxyhexan-2-amine
CID 106268510
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
1-(3-bromo-2,6-difluorophenyl)decan-1-ol
CID 106945067
1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 106267503
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-1-amine
CID 106263475
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)octan-2-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)octan-2-amine (CID 106274291) is 1-(3-bromo-2,6-difluorophenyl)octan-2-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)octan-2-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)octan-2-amine is CCCCCCC(N)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)octan-2-amine?
The InChIKey is ZOLASRBXVCQZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2N/c1-2-3-4-5-6-10(18)9-11-13(16)8-7-12(15)14(11)17/h7-8,10H,2-6,9,18H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)octan-2-amine?
1-(3-bromo-2,6-difluorophenyl)octan-2-amine has a molecular weight of 320.22 g/mol, XLogP of 4.57, 7 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)octan-2-amine is sourced from PubChem (CID 106274291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).