N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline

C11H13ClFNO — CID 106437627

IUPACN-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline
SMILESCOc1cc(F)ccc1NC/C(C)=C/Cl
InChIInChI=1S/C11H13ClFNO/c1-8(6-12)7-14-10-4-3-9(13)5-11(10)15-2/h3-6,14H,7H2,1-2H3/b8-6+
InChIKeyUWLDWIMZOQSZPM-SOFGYWHQSA-N
MW229.68 g/mol
LogP3.39
Rot. Bonds4

About N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline

N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline (PubChem CID 106437627) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline.

Molecular Properties

Compound NameN-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline
PubChem CID106437627
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC NameN-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline
SMILESCOc1cc(F)ccc1NC/C(C)=C/Cl
InChIInChI=1S/C11H13ClFNO/c1-8(6-12)7-14-10-4-3-9(13)5-11(10)15-2/h3-6,14H,7H2,1-2H3/b8-6+
InChIKeyUWLDWIMZOQSZPM-SOFGYWHQSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid
CID 103245520
N-(2,5-difluorophenyl)-2-(4-fluoro-2-methoxyanilino)acetamide
CID 34082938
2-(4-fluoro-2-methoxyanilino)-N-(methylcarbamoyl)acetamide
CID 34083092
N-[(E)-3-chloro-2-methylprop-2-enyl]-3,4-dimethoxyaniline
CID 106437326
2-(4-fluoro-2-methoxyanilino)-N-(2-methoxyethyl)acetamide
CID 54968324
(E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid
CID 103245505
butyl 2-(4-fluoro-2-methoxyanilino)acetate
CID 54968572
2-[(4-fluoro-2-methoxyanilino)methyl]phenol
CID 54968351
N-[(Z)-3-chloro-2-methylprop-2-enyl]-2-fluoroaniline
CID 106437375
N-(2-ethylbutyl)-4-fluoro-2-methoxyaniline
CID 60961963
1-(4-fluoro-2-methoxyanilino)-3-methoxypropan-2-ol
CID 63929657
5-chloro-N-(4-fluoro-2-methoxyphenyl)pentanamide
CID 54967245

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline?
The IUPAC name of N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline (CID 106437627) is N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline.
What is the SMILES notation for N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline?
The canonical SMILES for N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline is COc1cc(F)ccc1NC/C(C)=C/Cl.
What is the InChIKey of N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline?
The InChIKey is UWLDWIMZOQSZPM-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H13ClFNO/c1-8(6-12)7-14-10-4-3-9(13)5-11(10)15-2/h3-6,14H,7H2,1-2H3/b8-6+.
What are the key properties of N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline?
N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline has a molecular weight of 229.68 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline is sourced from PubChem (CID 106437627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).