ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide

C10H11F3INO2 — CID 175284509

IUPACethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide
SMILESCCOC(=O)NCc1cc(F)c(F)cc1F.I
InChIInChI=1S/C10H10F3NO2.HI/c1-2-16-10(15)14-5-6-3-8(12)9(13)4-7(6)11;/h3-4H,2,5H2,1H3,(H,14,15);1H
InChIKeyPQRZFCLJKUAPNJ-UHFFFAOYSA-N
MW361.10 g/mol
LogP2.97
Rot. Bonds3

About ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide

ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide (PubChem CID 175284509) has the molecular formula C10H11F3INO2 and a molecular weight of 361.10 g/mol. Its IUPAC name is ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide
PubChem CID175284509
Molecular FormulaC10H11F3INO2
Molecular Weight361.10 g/mol
Exact Mass360.98
IUPAC Nameethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide
SMILESCCOC(=O)NCc1cc(F)c(F)cc1F.I
InChIInChI=1S/C10H10F3NO2.HI/c1-2-16-10(15)14-5-6-3-8(12)9(13)4-7(6)11;/h3-4H,2,5H2,1H3,(H,14,15);1H
InChIKeyPQRZFCLJKUAPNJ-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.10
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid
CID 175218190
2-amino-N-[(2,5-difluoro-4-methoxyphenyl)methyl]propanamide
CID 115152405
ethyl N-[[2,4-bis(2-ethenoxyethyl)-5-[(ethoxycarbonylamino)methyl]phenyl]methyl]carbamate
CID 101292354
ethyl N-[[2-[(dimethylamino)methyl]phenyl]methyl]carbamate
CID 60668726
ethyl N-[(4-ethoxy-2,5-dimethylphenyl)methyl]carbamate
CID 110780864
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163429
N-[(2,5-difluoro-4-methoxyphenyl)methyl]-2,2,2-trifluoroacetamide
CID 115190275
ethyl N-[2-(3,4-difluoroanilino)-2-oxoethyl]carbamate
CID 113002353
ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate
CID 164544890
N,N-dimethyl-3-[(2,4,5-trifluorophenyl)methylamino]propanamide
CID 103792850
ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate
CID 71325587
benzene;ethyl N-benzylcarbamate
CID 67715166

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide (CID 175284509) is ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide is CCOC(=O)NCc1cc(F)c(F)cc1F.I.
What is the InChIKey of ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide?
The InChIKey is PQRZFCLJKUAPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2.HI/c1-2-16-10(15)14-5-6-3-8(12)9(13)4-7(6)11;/h3-4H,2,5H2,1H3,(H,14,15);1H.
What are the key properties of ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide?
ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide has a molecular weight of 361.10 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide is sourced from PubChem (CID 175284509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).