3-[difluoro(1H-pyrrol-3-yl)methyl]aniline

C11H10F2N2 — CID 116840013

IUPAC3-[difluoro(1H-pyrrol-3-yl)methyl]aniline
SMILESNc1cccc(C(F)(F)c2cc[nH]c2)c1
InChIInChI=1S/C11H10F2N2/c12-11(13,9-4-5-15-7-9)8-2-1-3-10(14)6-8/h1-7,15H,14H2
InChIKeyXJRYCXULPWQJBX-UHFFFAOYSA-N
MW208.21 g/mol
LogP2.74
Rot. Bonds2

About 3-[difluoro(1H-pyrrol-3-yl)methyl]aniline

3-[difluoro(1H-pyrrol-3-yl)methyl]aniline (PubChem CID 116840013) has the molecular formula C11H10F2N2 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-[difluoro(1H-pyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-[difluoro(1H-pyrrol-3-yl)methyl]aniline
PubChem CID116840013
Molecular FormulaC11H10F2N2
Molecular Weight208.21 g/mol
Exact Mass208.08
IUPAC Name3-[difluoro(1H-pyrrol-3-yl)methyl]aniline
SMILESNc1cccc(C(F)(F)c2cc[nH]c2)c1
InChIInChI=1S/C11H10F2N2/c12-11(13,9-4-5-15-7-9)8-2-1-3-10(14)6-8/h1-7,15H,14H2
InChIKeyXJRYCXULPWQJBX-UHFFFAOYSA-N
XLogP2.74
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

aniline;3-(trifluoromethyl)aniline
CID 160634583
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CID 83855657
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3-tert-butylaniline;hydrobromide
CID 155928054
3-[cyclohexyl(difluoro)methyl]aniline
CID 116840035
sulfuric acid;3-(trifluoromethyl)aniline
CID 171926683
3-[1-benzofuran-3-yl(difluoro)methyl]aniline
CID 116840032
1-[difluoro-(3-fluorophenyl)methyl]-3-fluorobenzene
CID 70952663
3-(1-fluoro-2-methylpropan-2-yl)aniline
CID 105433528
3-tert-butylaniline;tert-butylbenzene
CID 158494400
benzene-1,3-diamine
CID 7935
3-(1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl)aniline
CID 121435203

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(1H-pyrrol-3-yl)methyl]aniline?
The IUPAC name of 3-[difluoro(1H-pyrrol-3-yl)methyl]aniline (CID 116840013) is 3-[difluoro(1H-pyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 3-[difluoro(1H-pyrrol-3-yl)methyl]aniline?
The canonical SMILES for 3-[difluoro(1H-pyrrol-3-yl)methyl]aniline is Nc1cccc(C(F)(F)c2cc[nH]c2)c1.
What is the InChIKey of 3-[difluoro(1H-pyrrol-3-yl)methyl]aniline?
The InChIKey is XJRYCXULPWQJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2/c12-11(13,9-4-5-15-7-9)8-2-1-3-10(14)6-8/h1-7,15H,14H2.
What are the key properties of 3-[difluoro(1H-pyrrol-3-yl)methyl]aniline?
3-[difluoro(1H-pyrrol-3-yl)methyl]aniline has a molecular weight of 208.21 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(1H-pyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 116840013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).