N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline

C16H16BrClFNO — CID 43727167

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2ccc(F)c(Br)c2)cc1Cl
InChIInChI=1S/C16H16BrClFNO/c1-10(2)21-16-6-4-12(8-14(16)18)20-9-11-3-5-15(19)13(17)7-11/h3-8,10,20H,9H2,1-2H3
InChIKeyXFOCZIOUMHJGDM-UHFFFAOYSA-N
MW372.67 g/mol
LogP5.64
Rot. Bonds5

About N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline

N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline (PubChem CID 43727167) has the molecular formula C16H16BrClFNO and a molecular weight of 372.67 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
PubChem CID43727167
Molecular FormulaC16H16BrClFNO
Molecular Weight372.67 g/mol
Exact Mass371.01
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2ccc(F)c(Br)c2)cc1Cl
InChIInChI=1S/C16H16BrClFNO/c1-10(2)21-16-6-4-12(8-14(16)18)20-9-11-3-5-15(19)13(17)7-11/h3-8,10,20H,9H2,1-2H3
InChIKeyXFOCZIOUMHJGDM-UHFFFAOYSA-N
XLogP5.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.67
LogP ≤ 55.64
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

3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol
CID 60981482
3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120551
3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline
CID 43727132
3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 104776000
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445564
N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline
CID 43717333
4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol
CID 113451871
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 79420590
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 43727125

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline (CID 43727167) is N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline is CC(C)Oc1ccc(NCc2ccc(F)c(Br)c2)cc1Cl.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline?
The InChIKey is XFOCZIOUMHJGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNO/c1-10(2)21-16-6-4-12(8-14(16)18)20-9-11-3-5-15(19)13(17)7-11/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline?
N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline has a molecular weight of 372.67 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline is sourced from PubChem (CID 43727167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).