(2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine

C17H18BrF2N — CID 107538899

IUPAC(2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine
SMILESCC(C)(C)c1ccc(C(N)c2ccc(F)c(F)c2Br)cc1
InChIInChI=1S/C17H18BrF2N/c1-17(2,3)11-6-4-10(5-7-11)16(21)12-8-9-13(19)15(20)14(12)18/h4-9,16H,21H2,1-3H3
InChIKeyIWVDUOOEDIZSAF-UHFFFAOYSA-N
MW354.24 g/mol
LogP5.07
Rot. Bonds2

About (2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine

(2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine (PubChem CID 107538899) has the molecular formula C17H18BrF2N and a molecular weight of 354.24 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine
PubChem CID107538899
Molecular FormulaC17H18BrF2N
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name(2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine
SMILESCC(C)(C)c1ccc(C(N)c2ccc(F)c(F)c2Br)cc1
InChIInChI=1S/C17H18BrF2N/c1-17(2,3)11-6-4-10(5-7-11)16(21)12-8-9-13(19)15(20)14(12)18/h4-9,16H,21H2,1-3H3
InChIKeyIWVDUOOEDIZSAF-UHFFFAOYSA-N
XLogP5.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 55.07
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

(3-bromo-2-fluorophenyl)-(4-tert-butylphenyl)methanamine
CID 106648227
1-(2-bromo-3,4-difluorophenyl)-2,2-dimethylpropan-1-amine
CID 103852505
(3-bromo-4-fluorophenyl)-(4-tert-butylphenyl)methanamine
CID 79746427
(2-bromo-3,4-difluorophenyl)-(2-methylphenyl)methanamine
CID 107538762
(2-bromo-3,4-difluorophenyl)-(2,3-difluoro-4-methylphenyl)methanamine
CID 107538714
(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 103739050
1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 84699199
(4-tert-butylphenyl)-(2-fluoro-3-methylphenyl)methanamine
CID 81477384
(2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 107538576
(2-bromofuran-3-yl)-(4-tert-butylphenyl)methanamine
CID 106851486
[1-(2-bromo-3,4-difluorophenyl)-2,2-dimethylpropyl]hydrazine
CID 107541408
(2-bromo-3,4-difluorophenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 107538630

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine (CID 107538899) is (2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine is CC(C)(C)c1ccc(C(N)c2ccc(F)c(F)c2Br)cc1.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine?
The InChIKey is IWVDUOOEDIZSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N/c1-17(2,3)11-6-4-10(5-7-11)16(21)12-8-9-13(19)15(20)14(12)18/h4-9,16H,21H2,1-3H3.
What are the key properties of (2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine?
(2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine has a molecular weight of 354.24 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine is sourced from PubChem (CID 107538899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).