N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline

C14H12ClFIN — CID 43230331

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NCc2c(F)cccc2Cl)cc1I
InChIInChI=1S/C14H12ClFIN/c1-9-5-6-10(7-14(9)17)18-8-11-12(15)3-2-4-13(11)16/h2-7,18H,8H2,1H3
InChIKeyDIUPBIGZFZIHFI-UHFFFAOYSA-N
MW375.61 g/mol
LogP5.00
Rot. Bonds3

About N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline

N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline (PubChem CID 43230331) has the molecular formula C14H12ClFIN and a molecular weight of 375.61 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline
PubChem CID43230331
Molecular FormulaC14H12ClFIN
Molecular Weight375.61 g/mol
Exact Mass374.97
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NCc2c(F)cccc2Cl)cc1I
InChIInChI=1S/C14H12ClFIN/c1-9-5-6-10(7-14(9)17)18-8-11-12(15)3-2-4-13(11)16/h2-7,18H,8H2,1H3
InChIKeyDIUPBIGZFZIHFI-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.61
LogP ≤ 55.00
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

3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol
CID 114318031
N-[(3-chloro-4-fluorophenyl)methyl]-3-iodo-4-methylaniline
CID 81144509
N-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 79054634
N-[(2-chloro-6-fluorophenyl)methyl]naphthalen-2-amine
CID 43229432
2-chloro-6-[(3-iodo-4-methylanilino)methyl]phenol
CID 112606492
N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-2-methylaniline
CID 114256870
3-[(2-chloro-6-fluorophenyl)methylamino]phenol
CID 28722844
N-[(2,6-difluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55118977
N-[2-chloro-4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]acetamide
CID 43690236
2-chloro-5-[(2-chloro-6-fluorophenyl)methylamino]-N-methylbenzamide
CID 60934687
N-[(2-chloro-6-fluorophenyl)methyl]thiophen-3-amine
CID 66351470
N-[(2-chloro-6-nitrophenyl)methyl]-3-fluoro-4-methylaniline
CID 63745960

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline (CID 43230331) is N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline is Cc1ccc(NCc2c(F)cccc2Cl)cc1I.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline?
The InChIKey is DIUPBIGZFZIHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFIN/c1-9-5-6-10(7-14(9)17)18-8-11-12(15)3-2-4-13(11)16/h2-7,18H,8H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline?
N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline has a molecular weight of 375.61 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline is sourced from PubChem (CID 43230331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).