3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline

C17H19F2NO — CID 82538570

IUPAC3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
SMILESCC(C)(C)Oc1ccc(CNc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H19F2NO/c1-17(2,3)21-14-7-4-12(5-8-14)11-20-13-6-9-15(18)16(19)10-13/h4-10,20H,11H2,1-3H3
InChIKeyIMTQEBLAEFPYTR-UHFFFAOYSA-N
MW291.34 g/mol
LogP4.75
Rot. Bonds4

About 3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline

3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline (PubChem CID 82538570) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is 3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
PubChem CID82538570
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC Name3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
SMILESCC(C)(C)Oc1ccc(CNc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H19F2NO/c1-17(2,3)21-14-7-4-12(5-8-14)11-20-13-6-9-15(18)16(19)10-13/h4-10,20H,11H2,1-3H3
InChIKeyIMTQEBLAEFPYTR-UHFFFAOYSA-N
XLogP4.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
CID 82538574
3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 29267990
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
N-benzyl-3,4-difluoroaniline
CID 21321396
N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1H-indol-5-amine
CID 82538568
N-[[4-(difluoromethyl)phenyl]methyl]-3,4-difluoroaniline
CID 115523440
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939016
N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 28557600
3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 63463129
N'-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diamine
CID 96671315

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline (CID 82538570) is 3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline is CC(C)(C)Oc1ccc(CNc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline?
The InChIKey is IMTQEBLAEFPYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO/c1-17(2,3)21-14-7-4-12(5-8-14)11-20-13-6-9-15(18)16(19)10-13/h4-10,20H,11H2,1-3H3.
What are the key properties of 3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline?
3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline has a molecular weight of 291.34 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline is sourced from PubChem (CID 82538570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).