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

C14H20BrF2N — CID 106942793

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
SMILESCCCCC(NCCC)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H20BrF2N/c1-3-5-6-12(18-9-4-2)13-11(16)8-7-10(15)14(13)17/h7-8,12,18H,3-6,9H2,1-2H3
InChIKeyOUXPGYZZIQWTCD-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.96
Rot. Bonds7

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

1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine (PubChem CID 106942793) has the molecular formula C14H20BrF2N and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
PubChem CID106942793
Molecular FormulaC14H20BrF2N
Molecular Weight320.22 g/mol
Exact Mass319.07
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
SMILESCCCCC(NCCC)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H20BrF2N/c1-3-5-6-12(18-9-4-2)13-11(16)8-7-10(15)14(13)17/h7-8,12,18H,3-6,9H2,1-2H3
InChIKeyOUXPGYZZIQWTCD-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 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 ≤ 54.96
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)-N',N'-dimethyl-N-propylpropane-1,3-diamine
CID 106942928
1-(3-bromo-2,6-difluorophenyl)-N-ethylheptan-1-amine
CID 106945022
1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 106942768
N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine
CID 106942561
N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine
CID 106942553
1-(3-bromo-2-fluorophenyl)-N-propylpentan-1-amine
CID 106645856
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 79411869
N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
CID 106942807
1-(3-bromo-2,6-difluorophenyl)decan-1-ol
CID 106945067
1-(2,3,4,5,6-pentafluorophenyl)-N-propylhexan-1-amine
CID 115837064
(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol
CID 171262488

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine (CID 106942793) is 1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine is CCCCC(NCCC)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine?
The InChIKey is OUXPGYZZIQWTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2N/c1-3-5-6-12(18-9-4-2)13-11(16)8-7-10(15)14(13)17/h7-8,12,18H,3-6,9H2,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine?
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine has a molecular weight of 320.22 g/mol, XLogP of 4.96, 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)-N-propylpentan-1-amine is sourced from PubChem (CID 106942793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).