3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline

C14H10F5NO — CID 102746979

IUPAC3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline
SMILESNc1cccc(F)c1COc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F5NO/c15-11-2-1-3-13(20)9(11)7-21-8-4-5-12(16)10(6-8)14(17,18)19/h1-6H,7,20H2
InChIKeyCMODNUNCWYMXDM-UHFFFAOYSA-N
MW303.23 g/mol
LogP4.14
Rot. Bonds3

About 3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline

3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline (PubChem CID 102746979) has the molecular formula C14H10F5NO and a molecular weight of 303.23 g/mol. Its IUPAC name is 3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline
PubChem CID102746979
Molecular FormulaC14H10F5NO
Molecular Weight303.23 g/mol
Exact Mass303.07
IUPAC Name3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline
SMILESNc1cccc(F)c1COc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F5NO/c15-11-2-1-3-13(20)9(11)7-21-8-4-5-12(16)10(6-8)14(17,18)19/h1-6H,7,20H2
InChIKeyCMODNUNCWYMXDM-UHFFFAOYSA-N
XLogP4.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 54.14
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

2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline
CID 63331973
2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
CID 63331345
5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine
CID 102747332
2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
CID 63331805
2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 83233189
2-[(2,6-dichlorophenoxy)methyl]-3-fluoroaniline
CID 55200768
4-[(3-fluorophenoxy)methyl]-2-(trifluoromethyl)aniline
CID 117220300
4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747039
5-[(2-chloro-6-fluorophenyl)methoxy]-2-methylaniline
CID 39365275
5-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-1-methyl-1,2,4-triazole
CID 99830918
6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridin-3-amine
CID 102746921
5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide
CID 102747160

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline?
The IUPAC name of 3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline (CID 102746979) is 3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline.
What is the SMILES notation for 3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline?
The canonical SMILES for 3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline is Nc1cccc(F)c1COc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline?
The InChIKey is CMODNUNCWYMXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5NO/c15-11-2-1-3-13(20)9(11)7-21-8-4-5-12(16)10(6-8)14(17,18)19/h1-6H,7,20H2.
What are the key properties of 3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline?
3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline has a molecular weight of 303.23 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline is sourced from PubChem (CID 102746979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).