N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine

C14H12BrF2N — CID 53419869

IUPACN-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine
SMILESFc1cc(CNCc2ccccc2)c(F)cc1Br
InChIInChI=1S/C14H12BrF2N/c15-12-7-13(16)11(6-14(12)17)9-18-8-10-4-2-1-3-5-10/h1-7,18H,8-9H2
InChIKeyCKWGURFSYYUZLG-UHFFFAOYSA-N
MW312.16 g/mol
LogP4.02
Rot. Bonds4

About N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine

N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine (PubChem CID 53419869) has the molecular formula C14H12BrF2N and a molecular weight of 312.16 g/mol. Its IUPAC name is N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine
PubChem CID53419869
Molecular FormulaC14H12BrF2N
Molecular Weight312.16 g/mol
Exact Mass311.01
IUPAC NameN-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine
SMILESFc1cc(CNCc2ccccc2)c(F)cc1Br
InChIInChI=1S/C14H12BrF2N/c15-12-7-13(16)11(6-14(12)17)9-18-8-10-4-2-1-3-5-10/h1-7,18H,8-9H2
InChIKeyCKWGURFSYYUZLG-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-difluorophenyl)methyl]-1-phenylmethanamine
CID 43424966
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
1-(3-bromo-4-fluorophenyl)-N-[(2,5-difluorophenyl)methyl]methanamine
CID 62049325
N-[(3,5-difluorophenyl)methyl]-1-phenylmethanamine
CID 60752788
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
1-(4-bromo-3-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 78982782
3-[(benzylamino)methyl]-4-bromobenzonitrile
CID 67212465
N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 78981347
N-benzyl-1-phenylmethanamine;λ2-stannane;hydrochloride
CID 174862297
N-[(2-bromophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 60701425
1-(2-chlorophenyl)-N-[(2,4,5-trifluorophenyl)methyl]methanamine
CID 103792288
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(2-fluorophenyl)methanamine
CID 43612705

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine?
The IUPAC name of N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine (CID 53419869) is N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine?
The canonical SMILES for N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine is Fc1cc(CNCc2ccccc2)c(F)cc1Br.
What is the InChIKey of N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine?
The InChIKey is CKWGURFSYYUZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N/c15-12-7-13(16)11(6-14(12)17)9-18-8-10-4-2-1-3-5-10/h1-7,18H,8-9H2.
What are the key properties of N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine?
N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine has a molecular weight of 312.16 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 53419869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).