1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine

C16H25BrF2N2 — CID 106942768

IUPAC1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
SMILESCCCNC(CCN(CC)CC)c1c(F)ccc(Br)c1F
InChIInChI=1S/C16H25BrF2N2/c1-4-10-20-14(9-11-21(5-2)6-3)15-13(18)8-7-12(17)16(15)19/h7-8,14,20H,4-6,9-11H2,1-3H3
InChIKeyRXIJBWFQLVYIIV-UHFFFAOYSA-N
MW363.29 g/mol
LogP4.50
Rot. Bonds9

About 1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine

1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine (PubChem CID 106942768) has the molecular formula C16H25BrF2N2 and a molecular weight of 363.29 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
PubChem CID106942768
Molecular FormulaC16H25BrF2N2
Molecular Weight363.29 g/mol
Exact Mass362.12
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
SMILESCCCNC(CCN(CC)CC)c1c(F)ccc(Br)c1F
InChIInChI=1S/C16H25BrF2N2/c1-4-10-20-14(9-11-21(5-2)6-3)15-13(18)8-7-12(17)16(15)19/h7-8,14,20H,4-6,9-11H2,1-3H3
InChIKeyRXIJBWFQLVYIIV-UHFFFAOYSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-propylpentan-1-amine
CID 106942793
1-(3,4-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 79093220
N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine
CID 106942553
N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine
CID 106942561
1-(3-bromo-2,6-difluorophenyl)-N-ethylheptan-1-amine
CID 106945022
3-(3-bromo-2,6-difluorophenyl)-3-hydrazinyl-N,N-dimethylpropan-1-amine
CID 106945415
1-(4-bromothiophen-3-yl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 79602867
1-(2-chloro-5-fluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 105395205
N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
CID 106942807
N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 106944775
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methoxyethanamine
CID 106942336

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine (CID 106942768) is 1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine is CCCNC(CCN(CC)CC)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine?
The InChIKey is RXIJBWFQLVYIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrF2N2/c1-4-10-20-14(9-11-21(5-2)6-3)15-13(18)8-7-12(17)16(15)19/h7-8,14,20H,4-6,9-11H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine?
1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine has a molecular weight of 363.29 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine is sourced from PubChem (CID 106942768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).