1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine

C15H22BrF2N — CID 107897004

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine
SMILESCCCNC(c1ccc(F)c(F)c1Br)C(C)CCC
InChIInChI=1S/C15H22BrF2N/c1-4-6-10(3)15(19-9-5-2)11-7-8-12(17)14(18)13(11)16/h7-8,10,15,19H,4-6,9H2,1-3H3
InChIKeySPAVVPGMLOFAFQ-UHFFFAOYSA-N
MW334.25 g/mol
LogP5.20
Rot. Bonds7

About 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine

1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine (PubChem CID 107897004) has the molecular formula C15H22BrF2N and a molecular weight of 334.25 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine
PubChem CID107897004
Molecular FormulaC15H22BrF2N
Molecular Weight334.25 g/mol
Exact Mass333.09
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine
SMILESCCCNC(c1ccc(F)c(F)c1Br)C(C)CCC
InChIInChI=1S/C15H22BrF2N/c1-4-6-10(3)15(19-9-5-2)11-7-8-12(17)14(18)13(11)16/h7-8,10,15,19H,4-6,9H2,1-3H3
InChIKeySPAVVPGMLOFAFQ-UHFFFAOYSA-N
XLogP5.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.25
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 107539437
1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine
CID 107539429
1-(3-bromo-4-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 79747198
1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
CID 114013519
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 105399147
1-(2-chloro-4-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 114013602
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine
CID 107893458
1-(2-bromo-4-methoxyphenyl)-2-methyl-N-propylpentan-1-amine
CID 54920126
1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
CID 107893537
1-(2-chloro-5-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 105396931
1-(4-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 114906702
1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 107539486

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine (CID 107897004) is 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine is CCCNC(c1ccc(F)c(F)c1Br)C(C)CCC.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine?
The InChIKey is SPAVVPGMLOFAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2N/c1-4-6-10(3)15(19-9-5-2)11-7-8-12(17)14(18)13(11)16/h7-8,10,15,19H,4-6,9H2,1-3H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine?
1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine has a molecular weight of 334.25 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 107897004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).