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

C14H20BrF2N — CID 107539437

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNC(c1ccc(F)c(F)c1Br)C(C)CC
InChIInChI=1S/C14H20BrF2N/c1-4-8-18-14(9(3)5-2)10-6-7-11(16)13(17)12(10)15/h6-7,9,14,18H,4-5,8H2,1-3H3
InChIKeyNVWZZZWBTIXPQE-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.81
Rot. Bonds6

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

1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine (PubChem CID 107539437) has the molecular formula C14H20BrF2N and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine
PubChem CID107539437
Molecular FormulaC14H20BrF2N
Molecular Weight320.22 g/mol
Exact Mass319.07
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNC(c1ccc(F)c(F)c1Br)C(C)CC
InChIInChI=1S/C14H20BrF2N/c1-4-8-18-14(9(3)5-2)10-6-7-11(16)13(17)12(10)15/h6-7,9,14,18H,4-5,8H2,1-3H3
InChIKeyNVWZZZWBTIXPQE-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.81
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-propylpentan-1-amine
CID 107897004
1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine
CID 107539429
1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 79444566
2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine
CID 79445771
1-(4-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 114906702
1-(2-bromo-3-fluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 105017616
1-(5-bromo-2-methylphenyl)-2-methyl-N-propylbutan-1-amine
CID 105017274
1-(2-chloro-5-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 105394946
2-methyl-N-propyl-1-(2,4,6-trifluorophenyl)butan-1-amine
CID 43495812
1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 107539486
N-ethyl-2-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 62965296
1-(2,3-difluorophenyl)-2-ethyl-N-propylbutan-1-amine
CID 115862073

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine (CID 107539437) is 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine is CCCNC(c1ccc(F)c(F)c1Br)C(C)CC.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine?
The InChIKey is NVWZZZWBTIXPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2N/c1-4-8-18-14(9(3)5-2)10-6-7-11(16)13(17)12(10)15/h6-7,9,14,18H,4-5,8H2,1-3H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine?
1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine has a molecular weight of 320.22 g/mol, XLogP of 4.81, 6 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-propylbutan-1-amine is sourced from PubChem (CID 107539437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).