4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline

C12H18F2N2 — CID 60921385

IUPAC4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline
SMILESCC(C)N(Cc1ccc(N)cc1)CC(F)F
InChIInChI=1S/C12H18F2N2/c1-9(2)16(8-12(13)14)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8,15H2,1-2H3
InChIKeyKBYAZQQQWPQKSH-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.74
Rot. Bonds5

About 4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline

4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline (PubChem CID 60921385) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline
PubChem CID60921385
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline
SMILESCC(C)N(Cc1ccc(N)cc1)CC(F)F
InChIInChI=1S/C12H18F2N2/c1-9(2)16(8-12(13)14)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8,15H2,1-2H3
InChIKeyKBYAZQQQWPQKSH-UHFFFAOYSA-N
XLogP2.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline
CID 61491169
4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725915
4-[[bis(2-methylpropyl)amino]methyl]aniline
CID 23507481
4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460126
N-[(4-aminophenyl)methyl]-1,1-difluoro-N-propan-2-ylmethanesulfonamide
CID 43384019
2-[2-[(4-aminophenyl)methyl-propan-2-ylamino]ethoxy]ethanol
CID 61071266
4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
CID 102881504
4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline
CID 103034089
4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline
CID 106725914
4-[[ethyl(pentan-2-yl)amino]methyl]aniline
CID 107891822
4-[[(4-ethylphenyl)methyl-methylamino]methyl]aniline
CID 43587265

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline?
The IUPAC name of 4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline (CID 60921385) is 4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline?
The canonical SMILES for 4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline is CC(C)N(Cc1ccc(N)cc1)CC(F)F.
What is the InChIKey of 4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline?
The InChIKey is KBYAZQQQWPQKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-9(2)16(8-12(13)14)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8,15H2,1-2H3.
What are the key properties of 4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline?
4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline has a molecular weight of 228.29 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 60921385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).