3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline

C12H12F2N2 — CID 115744160

IUPAC3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESFC(F)c1cccc(NCc2cc[nH]c2)c1
InChIInChI=1S/C12H12F2N2/c13-12(14)10-2-1-3-11(6-10)16-8-9-4-5-15-7-9/h1-7,12,15-16H,8H2
InChIKeyXAYUVCUUSFFGJN-UHFFFAOYSA-N
MW222.24 g/mol
LogP3.56
Rot. Bonds4

About 3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline

3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline (PubChem CID 115744160) has the molecular formula C12H12F2N2 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline
PubChem CID115744160
Molecular FormulaC12H12F2N2
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESFC(F)c1cccc(NCc2cc[nH]c2)c1
InChIInChI=1S/C12H12F2N2/c13-12(14)10-2-1-3-11(6-10)16-8-9-4-5-15-7-9/h1-7,12,15-16H,8H2
InChIKeyXAYUVCUUSFFGJN-UHFFFAOYSA-N
XLogP3.56
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-difluoro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410010
3-[[3-(difluoromethyl)phenyl]methylamino]benzamide
CID 115526018
2-fluoro-5-(1H-pyrrol-3-ylmethylamino)benzoic acid
CID 66410049
N-(3-chloro-4-fluorophenyl)-3-(1H-pyrrol-3-ylmethylamino)benzamide
CID 158715416
4-methyl-N-(1H-pyrrol-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 66410286
3-[3-(difluoromethyl)anilino]propanenitrile
CID 130770781
4-chloro-N-(1H-pyrrol-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 66409588
N-[[3-(difluoromethyl)phenyl]methyl]-1H-indazol-5-amine
CID 115526186
N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115525956
2-methyl-N-[4-(1H-pyrrol-3-ylmethylamino)phenyl]propanamide
CID 66408507
N-[[3-(difluoromethyl)phenyl]methyl]-6-methylpyridin-3-amine
CID 115526695
N-[[3-(difluoromethyl)phenyl]methyl]-2-iodoaniline
CID 113328691

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline?
The IUPAC name of 3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline (CID 115744160) is 3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline?
The canonical SMILES for 3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline is FC(F)c1cccc(NCc2cc[nH]c2)c1.
What is the InChIKey of 3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline?
The InChIKey is XAYUVCUUSFFGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2/c13-12(14)10-2-1-3-11(6-10)16-8-9-4-5-15-7-9/h1-7,12,15-16H,8H2.
What are the key properties of 3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline?
3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline has a molecular weight of 222.24 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-(1H-pyrrol-3-ylmethyl)aniline is sourced from PubChem (CID 115744160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).