2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine

C14H12F3IN2 — CID 66093731

IUPAC2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
SMILESNc1ccc(NCc2cccc(C(F)(F)F)c2)c(I)c1
InChIInChI=1S/C14H12F3IN2/c15-14(16,17)10-3-1-2-9(6-10)8-20-13-5-4-11(19)7-12(13)18/h1-7,20H,8,19H2
InChIKeyOMVXDXBAXQUVKA-UHFFFAOYSA-N
MW392.16 g/mol
LogP4.50
Rot. Bonds3

About 2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine

2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine (PubChem CID 66093731) has the molecular formula C14H12F3IN2 and a molecular weight of 392.16 g/mol. Its IUPAC name is 2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
PubChem CID66093731
Molecular FormulaC14H12F3IN2
Molecular Weight392.16 g/mol
Exact Mass392.00
IUPAC Name2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
SMILESNc1ccc(NCc2cccc(C(F)(F)F)c2)c(I)c1
InChIInChI=1S/C14H12F3IN2/c15-14(16,17)10-3-1-2-9(6-10)8-20-13-5-4-11(19)7-12(13)18/h1-7,20H,8,19H2
InChIKeyOMVXDXBAXQUVKA-UHFFFAOYSA-N
XLogP4.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.16
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-benzyl-2-iodobenzene-1,4-diamine
CID 66093524
1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine
CID 66094964
4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28878737
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330
1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 62537577
2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 104726294
2,3-difluoro-6-[[3-(trifluoromethyl)phenyl]methylamino]phenol
CID 69011759
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
2,3,5-trifluoro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 62809900
N-[[3-(aminomethyl)phenyl]methyl]-2-fluoro-4-(trifluoromethyl)aniline
CID 107303372
2-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 43436206
4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile
CID 174921966

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine?
The IUPAC name of 2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine (CID 66093731) is 2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine?
The canonical SMILES for 2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine is Nc1ccc(NCc2cccc(C(F)(F)F)c2)c(I)c1.
What is the InChIKey of 2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine?
The InChIKey is OMVXDXBAXQUVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3IN2/c15-14(16,17)10-3-1-2-9(6-10)8-20-13-5-4-11(19)7-12(13)18/h1-7,20H,8,19H2.
What are the key properties of 2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine?
2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine has a molecular weight of 392.16 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine is sourced from PubChem (CID 66093731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).