1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine

C12H11BrClF6N — CID 105399126

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)cc1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11BrClF6N/c1-2-3-21-10(11(16,17)12(18,19)20)6-4-8(14)7(13)5-9(6)15/h4-5,10,21H,2-3H2,1H3
InChIKeyWJZJWNWJBDSDPI-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.48
Rot. Bonds5

About 1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine

1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine (PubChem CID 105399126) has the molecular formula C12H11BrClF6N and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
PubChem CID105399126
Molecular FormulaC12H11BrClF6N
Molecular Weight398.57 g/mol
Exact Mass396.97
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)cc1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11BrClF6N/c1-2-3-21-10(11(16,17)12(18,19)20)6-4-8(14)7(13)5-9(6)15/h4-5,10,21H,2-3H2,1H3
InChIKeyWJZJWNWJBDSDPI-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 105399185
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 105399130
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 105399147
1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
CID 79660900
1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine
CID 105399125
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine
CID 105399132
N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 105399168
N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 105399182
1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine
CID 105398791
1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine
CID 105398979
1-(2,5-dimethylthiophen-3-yl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
CID 43496834
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine
CID 105399198

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine (CID 105399126) is 1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine is CCCNC(c1cc(Cl)c(Br)cc1F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine?
The InChIKey is WJZJWNWJBDSDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClF6N/c1-2-3-21-10(11(16,17)12(18,19)20)6-4-8(14)7(13)5-9(6)15/h4-5,10,21H,2-3H2,1H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine?
1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine has a molecular weight of 398.57 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine is sourced from PubChem (CID 105399126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).