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

C14H12ClFIN — CID 114256870

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-2-methylaniline
SMILESCc1c(I)cccc1NCc1c(F)cccc1Cl
InChIInChI=1S/C14H12ClFIN/c1-9-13(17)6-3-7-14(9)18-8-10-11(15)4-2-5-12(10)16/h2-7,18H,8H2,1H3
InChIKeyNCPRSUQTHFIQMW-UHFFFAOYSA-N
MW375.61 g/mol
LogP5.00
Rot. Bonds3

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

N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-2-methylaniline (PubChem CID 114256870) 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-2-methylaniline.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-2-methylaniline
PubChem CID114256870
Molecular FormulaC14H12ClFIN
Molecular Weight375.61 g/mol
Exact Mass374.97
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-2-methylaniline
SMILESCc1c(I)cccc1NCc1c(F)cccc1Cl
InChIInChI=1S/C14H12ClFIN/c1-9-13(17)6-3-7-14(9)18-8-10-11(15)4-2-5-12(10)16/h2-7,18H,8H2,1H3
InChIKeyNCPRSUQTHFIQMW-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-N-[(2,6-difluorophenyl)methyl]-2-methylaniline
CID 29039317
2-[(2-chloro-6-fluorophenyl)methylamino]-6-fluorophenol
CID 69010950
N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-4-methylaniline
CID 43230331
2-[(2-chloro-6-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580270
4-[(2-chloro-6-fluorophenyl)methylamino]-2,5-dimethylphenol
CID 106953996
3-chloro-2-[(2-iodoanilino)methyl]phenol
CID 113276494
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-5-methylaniline
CID 28879400
5-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-2-fluoroaniline
CID 43555320
N-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 79054634
2-chloro-N-[(2,6-difluorophenyl)methyl]-4-methylaniline
CID 28967830
3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]quinolin-8-amine
CID 116783440
3-[(2-chloro-6-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43432293

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-2-methylaniline?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-2-methylaniline (CID 114256870) is N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-2-methylaniline.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-2-methylaniline?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-2-methylaniline is Cc1c(I)cccc1NCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-2-methylaniline?
The InChIKey is NCPRSUQTHFIQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFIN/c1-9-13(17)6-3-7-14(9)18-8-10-11(15)4-2-5-12(10)16/h2-7,18H,8H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-2-methylaniline?
N-[(2-chloro-6-fluorophenyl)methyl]-3-iodo-2-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-2-methylaniline is sourced from PubChem (CID 114256870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).