1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine

C17H27BrFN — CID 115806017

IUPAC1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine
SMILESCCCCC(CC)CC(NCC)c1ccc(F)cc1Br
InChIInChI=1S/C17H27BrFN/c1-4-7-8-13(5-2)11-17(20-6-3)15-10-9-14(19)12-16(15)18/h9-10,12-13,17,20H,4-8,11H2,1-3H3
InChIKeyKHKCDGDPBUVILB-UHFFFAOYSA-N
MW344.31 g/mol
LogP5.85
Rot. Bonds9

About 1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine

1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine (PubChem CID 115806017) has the molecular formula C17H27BrFN and a molecular weight of 344.31 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine
PubChem CID115806017
Molecular FormulaC17H27BrFN
Molecular Weight344.31 g/mol
Exact Mass343.13
IUPAC Name1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine
SMILESCCCCC(CC)CC(NCC)c1ccc(F)cc1Br
InChIInChI=1S/C17H27BrFN/c1-4-7-8-13(5-2)11-17(20-6-3)15-10-9-14(19)12-16(15)18/h9-10,12-13,17,20H,4-8,11H2,1-3H3
InChIKeyKHKCDGDPBUVILB-UHFFFAOYSA-N
XLogP5.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.31
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromo-5-fluorophenyl)-3-ethyl-N-propylheptan-1-amine
CID 115806713
1-(5-bromo-2-fluorophenyl)-N,3-diethylheptan-1-amine
CID 114894944
1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine
CID 105102758
N,3-diethyl-1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81301494
N,3-diethyl-1-(4-fluoro-2-methylphenyl)pentan-1-amine
CID 82923467
1-(2-chloro-4-fluorophenyl)-3-ethyl-N-methylheptan-1-amine
CID 63419888
N,3-diethyl-1-(5-fluoro-2-pyridinyl)heptan-1-amine
CID 79712767
1-(2-bromophenyl)-3-ethyl-N-propylheptan-1-amine
CID 63415307
1-(2,6-difluorophenyl)-N,3-diethylheptan-1-amine
CID 79522095
1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine
CID 115814229
3-ethyl-1-(5-fluoro-2-methylphenyl)-N-methylheptan-1-amine
CID 63416460
(1R)-1-(2-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171201221

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine (CID 115806017) is 1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine is CCCCC(CC)CC(NCC)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine?
The InChIKey is KHKCDGDPBUVILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrFN/c1-4-7-8-13(5-2)11-17(20-6-3)15-10-9-14(19)12-16(15)18/h9-10,12-13,17,20H,4-8,11H2,1-3H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine?
1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine has a molecular weight of 344.31 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine is sourced from PubChem (CID 115806017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).