difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate

C17H16F2INO3 — CID 129039540

IUPACdifluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate
SMILESCc1ccc(OCc2cc(I)ccc2NC(=O)OC(F)F)c(C)c1
InChIInChI=1S/C17H16F2INO3/c1-10-3-6-15(11(2)7-10)23-9-12-8-13(20)4-5-14(12)21-17(22)24-16(18)19/h3-8,16H,9H2,1-2H3,(H,21,22)
InChIKeyYAWAYICUTOIFLC-UHFFFAOYSA-N
MW447.22 g/mol
LogP5.26
Rot. Bonds5

About difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate

difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate (PubChem CID 129039540) has the molecular formula C17H16F2INO3 and a molecular weight of 447.22 g/mol. Its IUPAC name is difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate.

Molecular Properties

Compound Namedifluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate
PubChem CID129039540
Molecular FormulaC17H16F2INO3
Molecular Weight447.22 g/mol
Exact Mass447.01
IUPAC Namedifluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate
SMILESCc1ccc(OCc2cc(I)ccc2NC(=O)OC(F)F)c(C)c1
InChIInChI=1S/C17H16F2INO3/c1-10-3-6-15(11(2)7-10)23-9-12-8-13(20)4-5-14(12)21-17(22)24-16(18)19/h3-8,16H,9H2,1-2H3,(H,21,22)
InChIKeyYAWAYICUTOIFLC-UHFFFAOYSA-N
XLogP5.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.22
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

difluoromethyl N-[4-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 129039570
difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methoxyphenyl]carbamate
CID 129039832
difluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-fluorophenyl]carbamate
CID 126515964
difluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]carbamate
CID 126589188
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-propan-2-ylphenyl]carbamate
CID 129039211
ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]carbamate
CID 129039328
N-[2-[(2,4-dimethylphenoxy)methyl]-5-iodophenyl]propanamide
CID 129039617
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]propanamide
CID 126588569
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate
CID 126587970
S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129039729
N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanamide
CID 129039598
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate
CID 129039735

Frequently Asked Questions

What is the IUPAC name of difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate?
The IUPAC name of difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate (CID 129039540) is difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate.
What is the SMILES notation for difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate?
The canonical SMILES for difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate is Cc1ccc(OCc2cc(I)ccc2NC(=O)OC(F)F)c(C)c1.
What is the InChIKey of difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate?
The InChIKey is YAWAYICUTOIFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2INO3/c1-10-3-6-15(11(2)7-10)23-9-12-8-13(20)4-5-14(12)21-17(22)24-16(18)19/h3-8,16H,9H2,1-2H3,(H,21,22).
What are the key properties of difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate?
difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate has a molecular weight of 447.22 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate is sourced from PubChem (CID 129039540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).