(3,6-difluoro-2-formylphenyl)methyl carbamate

C9H7F2NO3 — CID 175233070

IUPAC(3,6-difluoro-2-formylphenyl)methyl carbamate
SMILESNC(=O)OCc1c(F)ccc(F)c1C=O
InChIInChI=1S/C9H7F2NO3/c10-7-1-2-8(11)6(5(7)3-13)4-15-9(12)14/h1-3H,4H2,(H2,12,14)
InChIKeySKTFHQLYTMDZQU-UHFFFAOYSA-N
MW215.16 g/mol
LogP1.37
Rot. Bonds3

About (3,6-difluoro-2-formylphenyl)methyl carbamate

(3,6-difluoro-2-formylphenyl)methyl carbamate (PubChem CID 175233070) has the molecular formula C9H7F2NO3 and a molecular weight of 215.16 g/mol. Its IUPAC name is (3,6-difluoro-2-formylphenyl)methyl carbamate.

Molecular Properties

Compound Name(3,6-difluoro-2-formylphenyl)methyl carbamate
PubChem CID175233070
Molecular FormulaC9H7F2NO3
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Name(3,6-difluoro-2-formylphenyl)methyl carbamate
SMILESNC(=O)OCc1c(F)ccc(F)c1C=O
InChIInChI=1S/C9H7F2NO3/c10-7-1-2-8(11)6(5(7)3-13)4-15-9(12)14/h1-3H,4H2,(H2,12,14)
InChIKeySKTFHQLYTMDZQU-UHFFFAOYSA-N
XLogP1.37
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl carbamate
CID 174983965
(2,3,6-trifluorophenyl)methyl prop-2-enoate
CID 102015327
(2-formyl-3-hydroxyphenyl) carbamate
CID 175040502
4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide
CID 170798200
[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl carbamate
CID 174983997
tert-butyl N-(3,6-difluoro-2-formylphenyl)carbamate
CID 118996744
3-(2,4-difluoro-3-formylphenyl)-2,3-dihydroxypropanamide
CID 171868515
(2-formylthiophen-3-yl)methyl carbamate
CID 20613575
2-chloro-6-fluoro-3-(2-methoxyethoxy)benzaldehyde
CID 59803816
3-(2,4-difluoro-3-formylphenoxy)-2,6-difluorobenzaldehyde
CID 142766285
3-bromo-6-fluoro-2-(2-methylpropyl)benzaldehyde
CID 123976230
3-fluoro-2-formyl-6-methylbenzoic acid
CID 170904709

Frequently Asked Questions

What is the IUPAC name of (3,6-difluoro-2-formylphenyl)methyl carbamate?
The IUPAC name of (3,6-difluoro-2-formylphenyl)methyl carbamate (CID 175233070) is (3,6-difluoro-2-formylphenyl)methyl carbamate.
What is the SMILES notation for (3,6-difluoro-2-formylphenyl)methyl carbamate?
The canonical SMILES for (3,6-difluoro-2-formylphenyl)methyl carbamate is NC(=O)OCc1c(F)ccc(F)c1C=O.
What is the InChIKey of (3,6-difluoro-2-formylphenyl)methyl carbamate?
The InChIKey is SKTFHQLYTMDZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO3/c10-7-1-2-8(11)6(5(7)3-13)4-15-9(12)14/h1-3H,4H2,(H2,12,14).
What are the key properties of (3,6-difluoro-2-formylphenyl)methyl carbamate?
(3,6-difluoro-2-formylphenyl)methyl carbamate has a molecular weight of 215.16 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-difluoro-2-formylphenyl)methyl carbamate is sourced from PubChem (CID 175233070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).