6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine

C12H12BrF2N — CID 106208884

IUPAC6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine
SMILESNCCCCC#Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H12BrF2N/c13-10-6-7-11(14)9(12(10)15)5-3-1-2-4-8-16/h6-7H,1-2,4,8,16H2
InChIKeyZOJXDVPGZQEMEG-UHFFFAOYSA-N
MW288.13 g/mol
LogP3.21
Rot. Bonds3

About 6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine

6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine (PubChem CID 106208884) has the molecular formula C12H12BrF2N and a molecular weight of 288.13 g/mol. Its IUPAC name is 6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine.

Molecular Properties

Compound Name6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine
PubChem CID106208884
Molecular FormulaC12H12BrF2N
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine
SMILESNCCCCC#Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H12BrF2N/c13-10-6-7-11(14)9(12(10)15)5-3-1-2-4-8-16/h6-7H,1-2,4,8,16H2
InChIKeyZOJXDVPGZQEMEG-UHFFFAOYSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 53.21
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine
CID 106943181
5-(2,6-difluorophenyl)pent-4-yn-1-amine
CID 106220097
6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine
CID 106208717
1-bromo-2,3-difluoro-4-hept-1-ynylbenzene
CID 155368137
1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene
CID 71089903
6-[5-(3-aminoprop-1-ynyl)furan-2-yl]hex-5-yn-1-amine
CID 172548780
6-[5-(3-aminoprop-1-ynyl)thiophen-2-yl]hex-5-yn-1-amine
CID 172548773
5-(4-fluoronaphthalen-1-yl)pent-4-yn-1-amine
CID 106220298
3-(3-bromo-2-fluoro-6-methylphenyl)propan-1-amine
CID 84803102
4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine
CID 106943969
5-(3-bromo-2-fluorophenyl)pent-4-yn-1-ol
CID 106646257
3,6-dibromo-2-fluorobenzonitrile
CID 50997948

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine?
The IUPAC name of 6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine (CID 106208884) is 6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine.
What is the SMILES notation for 6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine?
The canonical SMILES for 6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine is NCCCCC#Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine?
The InChIKey is ZOJXDVPGZQEMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N/c13-10-6-7-11(14)9(12(10)15)5-3-1-2-4-8-16/h6-7H,1-2,4,8,16H2.
What are the key properties of 6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine?
6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine has a molecular weight of 288.13 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine is sourced from PubChem (CID 106208884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).