3-[(2,5-difluorophenyl)methyl]aniline

C13H11F2N — CID 116925761

IUPAC3-[(2,5-difluorophenyl)methyl]aniline
SMILESNc1cccc(Cc2cc(F)ccc2F)c1
InChIInChI=1S/C13H11F2N/c14-11-4-5-13(15)10(8-11)6-9-2-1-3-12(16)7-9/h1-5,7-8H,6,16H2
InChIKeyBBMYBQCTVQSOJD-UHFFFAOYSA-N
MW219.23 g/mol
LogP3.14
Rot. Bonds2

About 3-[(2,5-difluorophenyl)methyl]aniline

3-[(2,5-difluorophenyl)methyl]aniline (PubChem CID 116925761) has the molecular formula C13H11F2N and a molecular weight of 219.23 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methyl]aniline
PubChem CID116925761
Molecular FormulaC13H11F2N
Molecular Weight219.23 g/mol
Exact Mass219.09
IUPAC Name3-[(2,5-difluorophenyl)methyl]aniline
SMILESNc1cccc(Cc2cc(F)ccc2F)c1
InChIInChI=1S/C13H11F2N/c14-11-4-5-13(15)10(8-11)6-9-2-1-3-12(16)7-9/h1-5,7-8H,6,16H2
InChIKeyBBMYBQCTVQSOJD-UHFFFAOYSA-N
XLogP3.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2,4-difluorophenyl)methylamino]methyl]aniline
CID 115211908
3-[(2-methylphenyl)methyl]aniline
CID 116925822
3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43457980
2-[(3-fluorophenyl)methyl]aniline
CID 105453525
3-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 69380525
3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one
CID 123738434
3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 79147705
3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345782
3-[[(2,4-difluorophenyl)methyl-ethylamino]methyl]aniline
CID 62196361
5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 142402108
3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123603807
3-[[4-(2-aminoethyl)phenyl]methyl]aniline
CID 142409783

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methyl]aniline?
The IUPAC name of 3-[(2,5-difluorophenyl)methyl]aniline (CID 116925761) is 3-[(2,5-difluorophenyl)methyl]aniline.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methyl]aniline?
The canonical SMILES for 3-[(2,5-difluorophenyl)methyl]aniline is Nc1cccc(Cc2cc(F)ccc2F)c1.
What is the InChIKey of 3-[(2,5-difluorophenyl)methyl]aniline?
The InChIKey is BBMYBQCTVQSOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N/c14-11-4-5-13(15)10(8-11)6-9-2-1-3-12(16)7-9/h1-5,7-8H,6,16H2.
What are the key properties of 3-[(2,5-difluorophenyl)methyl]aniline?
3-[(2,5-difluorophenyl)methyl]aniline has a molecular weight of 219.23 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methyl]aniline is sourced from PubChem (CID 116925761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).