1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine

C12H12BrF6N — CID 79660900

IUPAC1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
SMILESCCCNC(c1cc(F)c(Br)cc1F)C(F)(F)C(F)F
InChIInChI=1S/C12H12BrF6N/c1-2-3-20-10(12(18,19)11(16)17)6-4-9(15)7(13)5-8(6)14/h4-5,10-11,20H,2-3H2,1H3
InChIKeyYSYPBMSNHLXDRV-UHFFFAOYSA-N
MW364.13 g/mol
LogP4.67
Rot. Bonds6

About 1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine

1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine (PubChem CID 79660900) has the molecular formula C12H12BrF6N and a molecular weight of 364.13 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
PubChem CID79660900
Molecular FormulaC12H12BrF6N
Molecular Weight364.13 g/mol
Exact Mass363.01
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
SMILESCCCNC(c1cc(F)c(Br)cc1F)C(F)(F)C(F)F
InChIInChI=1S/C12H12BrF6N/c1-2-3-20-10(12(18,19)11(16)17)6-4-9(15)7(13)5-8(6)14/h4-5,10-11,20H,2-3H2,1H3
InChIKeyYSYPBMSNHLXDRV-UHFFFAOYSA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.13
LogP ≤ 54.67
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'}

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Related Compounds

1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
CID 105399126
1-(5-bromo-2-ethoxyphenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
CID 79644821
1-(3-bromothiophen-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
CID 80535785
N-[2,2,2-trifluoro-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
CID 43495790
1-(4-chlorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
CID 79660522
N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81122126
1-(4,5-dimethylfuran-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
CID 114249160
1-(4-tert-butylphenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
CID 79644553
1-(5-bromo-2-methylthiophen-3-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
CID 79659826
1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 105399185
1-(1-benzothiophen-3-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
CID 79660798
N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 103556382

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine (CID 79660900) is 1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine is CCCNC(c1cc(F)c(Br)cc1F)C(F)(F)C(F)F.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine?
The InChIKey is YSYPBMSNHLXDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF6N/c1-2-3-20-10(12(18,19)11(16)17)6-4-9(15)7(13)5-8(6)14/h4-5,10-11,20H,2-3H2,1H3.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine?
1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine has a molecular weight of 364.13 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine is sourced from PubChem (CID 79660900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).