4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline

C14H12BrF2NO — CID 65437481

IUPAC4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(Br)c(F)c2)cc1F
InChIInChI=1S/C14H12BrF2NO/c1-19-14-5-2-9(6-13(14)17)8-18-10-3-4-11(15)12(16)7-10/h2-7,18H,8H2,1H3
InChIKeyBSWJQQBTHOUZNQ-UHFFFAOYSA-N
MW328.16 g/mol
LogP4.35
Rot. Bonds4

About 4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline

4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline (PubChem CID 65437481) has the molecular formula C14H12BrF2NO and a molecular weight of 328.16 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
PubChem CID65437481
Molecular FormulaC14H12BrF2NO
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(Br)c(F)c2)cc1F
InChIInChI=1S/C14H12BrF2NO/c1-19-14-5-2-9(6-13(14)17)8-18-10-3-4-11(15)12(16)7-10/h2-7,18H,8H2,1H3
InChIKeyBSWJQQBTHOUZNQ-UHFFFAOYSA-N
XLogP4.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 61059639
N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838318
5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 102853055
N-[(2-bromo-5-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380826
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 106263207
2-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylaniline
CID 82761157
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
N-[(4-bromo-3-fluorophenyl)methyl]-6-methoxypyridin-3-amine
CID 81432610
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 43235500
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
3-[(3-fluoro-4-methoxyanilino)methyl]phenol
CID 43380515
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline?
The IUPAC name of 4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline (CID 65437481) is 4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline is COc1ccc(CNc2ccc(Br)c(F)c2)cc1F.
What is the InChIKey of 4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline?
The InChIKey is BSWJQQBTHOUZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO/c1-19-14-5-2-9(6-13(14)17)8-18-10-3-4-11(15)12(16)7-10/h2-7,18H,8H2,1H3.
What are the key properties of 4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline?
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline has a molecular weight of 328.16 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 65437481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).