CID 147437402

C13H12ClF3IN2- — CID 147437402

IUPAC—
SMILESNCc1ccc(Nc2ccc(Cl)cc2[I-](F)(F)F)cc1
InChIInChI=1S/C13H12ClF3IN2/c14-10-3-6-13(12(7-10)18(15,16)17)20-11-4-1-9(8-19)2-5-11/h1-7,20H,8,19H2/q-1
InChIKeyPRGJQINXIWTBII-UHFFFAOYSA-N
MW415.60 g/mol
LogP1.53
Rot. Bonds4

About CID 147437402

CID 147437402 (PubChem CID 147437402) has the molecular formula C13H12ClF3IN2- and a molecular weight of 415.60 g/mol.

Molecular Properties

Compound NameCID 147437402
PubChem CID147437402
Molecular FormulaC13H12ClF3IN2-
Molecular Weight415.60 g/mol
Exact Mass414.97
IUPAC Name—
SMILESNCc1ccc(Nc2ccc(Cl)cc2[I-](F)(F)F)cc1
InChIInChI=1S/C13H12ClF3IN2/c14-10-3-6-13(12(7-10)18(15,16)17)20-11-4-1-9(8-19)2-5-11/h1-7,20H,8,19H2/q-1
InChIKeyPRGJQINXIWTBII-UHFFFAOYSA-N
XLogP1.53
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 147437402 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-N-(4-chlorophenyl)aniline
CID 117027371
4-(2-aminoethyl)-N-(4-chlorophenyl)-2-fluoroaniline
CID 82303958
4-(aminomethyl)-N-(4-chloro-2-methylphenyl)-2-fluoroaniline
CID 82303954
N-[4-(aminomethyl)phenyl]-5-chloro-3-fluoropyridin-2-amine
CID 113398009
2-[4-(aminomethyl)anilino]-4-fluorobenzonitrile
CID 66616777
4-(aminomethyl)-2-fluoro-N-(4-methoxyphenyl)aniline
CID 82295213
4-chloro-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148758
4-(aminomethyl)-N-(2-chlorophenyl)-2-fluoroaniline
CID 82297676
N-[4-(aminomethyl)phenyl]-2-bromoaniline
CID 117027399
1-N-(4-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067195
N-[4-(aminomethyl)phenyl]-3-fluoroaniline
CID 117027398
N-[3-(aminomethyl)phenyl]-5-chloro-2-methoxyaniline
CID 117027311

Frequently Asked Questions

What is the IUPAC name of CID 147437402?
The IUPAC name of CID 147437402 (CID 147437402) is not available.
What is the SMILES notation for CID 147437402?
The canonical SMILES for CID 147437402 is NCc1ccc(Nc2ccc(Cl)cc2[I-](F)(F)F)cc1.
What is the InChIKey of CID 147437402?
The InChIKey is PRGJQINXIWTBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3IN2/c14-10-3-6-13(12(7-10)18(15,16)17)20-11-4-1-9(8-19)2-5-11/h1-7,20H,8,19H2/q-1.
What are the key properties of CID 147437402?
CID 147437402 has a molecular weight of 415.60 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147437402 is sourced from PubChem (CID 147437402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).