3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline

C14H13ClFNO — CID 55220354

IUPAC3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline
SMILESCc1c(N)cccc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H13ClFNO/c1-9-10(3-2-4-14(9)17)8-18-11-5-6-13(16)12(15)7-11/h2-7H,8,17H2,1H3
InChIKeyWMFBZMPPBHLYTE-UHFFFAOYSA-N
MW265.72 g/mol
LogP3.95
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline

3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline (PubChem CID 55220354) has the molecular formula C14H13ClFNO and a molecular weight of 265.72 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline
PubChem CID55220354
Molecular FormulaC14H13ClFNO
Molecular Weight265.72 g/mol
Exact Mass265.07
IUPAC Name3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline
SMILESCc1c(N)cccc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H13ClFNO/c1-9-10(3-2-4-14(9)17)8-18-11-5-6-13(16)12(15)7-11/h2-7H,8,17H2,1H3
InChIKeyWMFBZMPPBHLYTE-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline
CID 43509360
3-[(4-ethylphenoxy)methyl]-2-methylaniline
CID 43509295
3-[(2-chloro-5-methylphenoxy)methyl]-2-methylaniline
CID 43509419
2-chloro-5-[(3-chloro-4-fluorophenoxy)methyl]aniline
CID 63880017
5-[(3-chloro-4-fluorophenyl)methoxy]-2-methylaniline
CID 114252440
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63879183
[4-[(3-chloro-4-fluorophenoxy)methyl]phenyl]methanamine
CID 63880371
2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
CID 63331345
3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline
CID 104706661
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline
CID 107656068
2-chloro-5-[(5-chloro-2-fluorophenyl)methoxy]aniline
CID 58022040
3-[(2,5-dichlorophenyl)methoxy]-2-methylaniline
CID 65318206

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline?
The IUPAC name of 3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline (CID 55220354) is 3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline?
The canonical SMILES for 3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline is Cc1c(N)cccc1COc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline?
The InChIKey is WMFBZMPPBHLYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO/c1-9-10(3-2-4-14(9)17)8-18-11-5-6-13(16)12(15)7-11/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline?
3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline has a molecular weight of 265.72 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline is sourced from PubChem (CID 55220354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).