5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline

C10H11BrF4N2 — CID 106293884

IUPAC5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline
SMILESNc1cc(Br)ccc1CNCC(F)(F)C(F)F
InChIInChI=1S/C10H11BrF4N2/c11-7-2-1-6(8(16)3-7)4-17-5-10(14,15)9(12)13/h1-3,9,17H,4-5,16H2
InChIKeyPPTGJQVOIAKVAB-UHFFFAOYSA-N
MW315.11 g/mol
LogP3.02
Rot. Bonds5

About 5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline

5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline (PubChem CID 106293884) has the molecular formula C10H11BrF4N2 and a molecular weight of 315.11 g/mol. Its IUPAC name is 5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline
PubChem CID106293884
Molecular FormulaC10H11BrF4N2
Molecular Weight315.11 g/mol
Exact Mass314.00
IUPAC Name5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline
SMILESNc1cc(Br)ccc1CNCC(F)(F)C(F)F
InChIInChI=1S/C10H11BrF4N2/c11-7-2-1-6(8(16)3-7)4-17-5-10(14,15)9(12)13/h1-3,9,17H,4-5,16H2
InChIKeyPPTGJQVOIAKVAB-UHFFFAOYSA-N
XLogP3.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529394
N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 106289926
3-methoxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline
CID 106293675
5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline
CID 106219106
5-bromo-2-[(7-methyloctylamino)methyl]aniline
CID 107815766
5-bromo-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]aniline
CID 79713598
N-[(2-chloro-5-fluorophenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 106291281
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529509
2-bromo-4-[(2,2,3,3-tetrafluoropropylamino)methyl]phenol
CID 114169005
5-bromo-2-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline
CID 114137152
5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline
CID 79712891
5-methoxy-2-[(2,2,2-trifluoroethylamino)methyl]aniline
CID 115413846

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline?
The IUPAC name of 5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline (CID 106293884) is 5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline is Nc1cc(Br)ccc1CNCC(F)(F)C(F)F.
What is the InChIKey of 5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline?
The InChIKey is PPTGJQVOIAKVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF4N2/c11-7-2-1-6(8(16)3-7)4-17-5-10(14,15)9(12)13/h1-3,9,17H,4-5,16H2.
What are the key properties of 5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline?
5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline has a molecular weight of 315.11 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline is sourced from PubChem (CID 106293884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).