N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline

C15H13BrClF2N — CID 106272327

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline
SMILESCC(Cl)c1ccccc1NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H13BrClF2N/c1-9(17)10-4-2-3-5-14(10)20-8-11-13(18)7-6-12(16)15(11)19/h2-7,9,20H,8H2,1H3
InChIKeyBFKBANQMHXZJQE-UHFFFAOYSA-N
MW360.63 g/mol
LogP5.64
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline

N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline (PubChem CID 106272327) has the molecular formula C15H13BrClF2N and a molecular weight of 360.63 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline
PubChem CID106272327
Molecular FormulaC15H13BrClF2N
Molecular Weight360.63 g/mol
Exact Mass358.99
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline
SMILESCC(Cl)c1ccccc1NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H13BrClF2N/c1-9(17)10-4-2-3-5-14(10)20-8-11-13(18)7-6-12(16)15(11)19/h2-7,9,20H,8H2,1H3
InChIKeyBFKBANQMHXZJQE-UHFFFAOYSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylaniline
CID 106263151
N-[(3-bromo-2,6-difluorophenyl)methyl]naphthalen-1-amine
CID 106263071
N-[(2-bromophenyl)methyl]-2-(1-chloroethyl)aniline
CID 65030272
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287
2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 103041354
2-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylaniline
CID 106263661
5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263798
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263145
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-phenylpropan-1-amine
CID 106263718
N-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dichloroaniline
CID 106263110

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline (CID 106272327) is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline is CC(Cl)c1ccccc1NCc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline?
The InChIKey is BFKBANQMHXZJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF2N/c1-9(17)10-4-2-3-5-14(10)20-8-11-13(18)7-6-12(16)15(11)19/h2-7,9,20H,8H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline?
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline has a molecular weight of 360.63 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline is sourced from PubChem (CID 106272327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).