(4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine

C13H7BrF5N — CID 43607952

IUPAC(4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine
SMILESNC(c1ccc(Br)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H7BrF5N/c14-6-3-1-5(2-4-6)13(20)7-8(15)10(17)12(19)11(18)9(7)16/h1-4,13H,20H2
InChIKeyDAUDTTUQKUKMOH-UHFFFAOYSA-N
MW352.10 g/mol
LogP4.19
Rot. Bonds2

About (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine

(4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine (PubChem CID 43607952) has the molecular formula C13H7BrF5N and a molecular weight of 352.10 g/mol. Its IUPAC name is (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine.

Molecular Properties

Compound Name(4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine
PubChem CID43607952
Molecular FormulaC13H7BrF5N
Molecular Weight352.10 g/mol
Exact Mass350.97
IUPAC Name(4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine
SMILESNC(c1ccc(Br)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H7BrF5N/c14-6-3-1-5(2-4-6)13(20)7-8(15)10(17)12(19)11(18)9(7)16/h1-4,13H,20H2
InChIKeyDAUDTTUQKUKMOH-UHFFFAOYSA-N
XLogP4.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.10
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine
CID 43607953
(4-bromophenyl)-(4-methylsulfanylphenyl)methanamine
CID 79214742
(4-bromophenyl)methanediamine
CID 68740698
(3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine
CID 106942181
(4-bromophenyl)-(2-chloro-3-fluorophenyl)methanamine
CID 81454944
(S)-(2,3,4,5,6-pentafluorophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171210314
(4-bromophenyl)-(4-fluoro-2-methylphenyl)methanamine
CID 62791686
CID 156792861
CID 156792861
(4-bromo-5-chloro-2-fluorophenyl)-(4-bromophenyl)methanamine
CID 105398676
1-[(R)-amino-(4-bromophenyl)methyl]naphthalen-2-ol
CID 39345448
bis(4-fluorophenyl)methanamine
CID 10955039
4-[amino-(4-bromophenyl)methyl]benzoic acid
CID 116938745

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
The IUPAC name of (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine (CID 43607952) is (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine.
What is the SMILES notation for (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
The canonical SMILES for (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine is NC(c1ccc(Br)cc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
The InChIKey is DAUDTTUQKUKMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF5N/c14-6-3-1-5(2-4-6)13(20)7-8(15)10(17)12(19)11(18)9(7)16/h1-4,13H,20H2.
What are the key properties of (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
(4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine has a molecular weight of 352.10 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine is sourced from PubChem (CID 43607952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).