2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline

C14H11ClF2IN — CID 115523740

IUPAC2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline
SMILESFC(F)c1ccc(CNc2ccc(I)cc2Cl)cc1
InChIInChI=1S/C14H11ClF2IN/c15-12-7-11(18)5-6-13(12)19-8-9-1-3-10(4-2-9)14(16)17/h1-7,14,19H,8H2
InChIKeyJHENQIXSJVFANX-UHFFFAOYSA-N
MW393.60 g/mol
LogP5.49
Rot. Bonds4

About 2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline

2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline (PubChem CID 115523740) has the molecular formula C14H11ClF2IN and a molecular weight of 393.60 g/mol. Its IUPAC name is 2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline.

Molecular Properties

Compound Name2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline
PubChem CID115523740
Molecular FormulaC14H11ClF2IN
Molecular Weight393.60 g/mol
Exact Mass392.96
IUPAC Name2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline
SMILESFC(F)c1ccc(CNc2ccc(I)cc2Cl)cc1
InChIInChI=1S/C14H11ClF2IN/c15-12-7-11(18)5-6-13(12)19-8-9-1-3-10(4-2-9)14(16)17/h1-7,14,19H,8H2
InChIKeyJHENQIXSJVFANX-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-4-iodoaniline
CID 43733617
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
CID 43788803
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
3-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-2-fluoroaniline
CID 115523563
4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606996
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline
CID 43733612
4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid
CID 107607122
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline
CID 63445494
2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-iodoaniline
CID 113253408
2-chloro-4-iodo-N-(pyridin-2-ylmethyl)aniline
CID 43733694
2,5-dichloro-N-[(4-iodophenyl)methyl]aniline
CID 65499551
N-[[4-(difluoromethyl)phenyl]methyl]-3,5-dimethylaniline
CID 115523457

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline?
The IUPAC name of 2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline (CID 115523740) is 2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline.
What is the SMILES notation for 2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline?
The canonical SMILES for 2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline is FC(F)c1ccc(CNc2ccc(I)cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline?
The InChIKey is JHENQIXSJVFANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2IN/c15-12-7-11(18)5-6-13(12)19-8-9-1-3-10(4-2-9)14(16)17/h1-7,14,19H,8H2.
What are the key properties of 2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline?
2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline has a molecular weight of 393.60 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline is sourced from PubChem (CID 115523740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).