N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline

C15H14BrClFNO — CID 82962595

IUPACN-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline
SMILESCOc1ccc(NC(C)c2ccc(Br)cc2F)cc1Cl
InChIInChI=1S/C15H14BrClFNO/c1-9(12-5-3-10(16)7-14(12)18)19-11-4-6-15(20-2)13(17)8-11/h3-9,19H,1-2H3
InChIKeyGVBYZZFSSCWKPN-UHFFFAOYSA-N
MW358.64 g/mol
LogP5.42
Rot. Bonds4

About N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline

N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline (PubChem CID 82962595) has the molecular formula C15H14BrClFNO and a molecular weight of 358.64 g/mol. Its IUPAC name is N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline.

Molecular Properties

Compound NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline
PubChem CID82962595
Molecular FormulaC15H14BrClFNO
Molecular Weight358.64 g/mol
Exact Mass356.99
IUPAC NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline
SMILESCOc1ccc(NC(C)c2ccc(Br)cc2F)cc1Cl
InChIInChI=1S/C15H14BrClFNO/c1-9(12-5-3-10(16)7-14(12)18)19-11-4-6-15(20-2)13(17)8-11/h3-9,19H,1-2H3
InChIKeyGVBYZZFSSCWKPN-UHFFFAOYSA-N
XLogP5.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromo-2-fluorophenyl)ethyl]-3,5-dimethoxyaniline
CID 82964704
3-chloro-N-[1-(2-chlorophenyl)ethyl]-4-methoxyaniline
CID 43079492
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43100313
4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol
CID 107715209
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 82773327
2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline
CID 103411845
N-[1-(4-bromo-2-fluorophenyl)ethyl]naphthalen-2-amine
CID 82964453
4-[1-(4-bromo-3-methoxyanilino)ethyl]-3-fluorophenol
CID 107715362
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43772388
3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline
CID 43103753
4-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-3-methoxyaniline
CID 82858118
3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline
CID 43727176

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline?
The IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline (CID 82962595) is N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline.
What is the SMILES notation for N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline?
The canonical SMILES for N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline is COc1ccc(NC(C)c2ccc(Br)cc2F)cc1Cl.
What is the InChIKey of N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline?
The InChIKey is GVBYZZFSSCWKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNO/c1-9(12-5-3-10(16)7-14(12)18)19-11-4-6-15(20-2)13(17)8-11/h3-9,19H,1-2H3.
What are the key properties of N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline?
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline has a molecular weight of 358.64 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline is sourced from PubChem (CID 82962595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).