3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline

C15H14F3NO — CID 67765131

IUPAC3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline
SMILESCc1cc(N)ccc1-c1ccccc1OCC(F)(F)F
InChIInChI=1S/C15H14F3NO/c1-10-8-11(19)6-7-12(10)13-4-2-3-5-14(13)20-9-15(16,17)18/h2-8H,9,19H2,1H3
InChIKeyFCKAMSHACYEBKI-UHFFFAOYSA-N
MW281.28 g/mol
LogP4.19
Rot. Bonds3

About 3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline

3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline (PubChem CID 67765131) has the molecular formula C15H14F3NO and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline
PubChem CID67765131
Molecular FormulaC15H14F3NO
Molecular Weight281.28 g/mol
Exact Mass281.10
IUPAC Name3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline
SMILESCc1cc(N)ccc1-c1ccccc1OCC(F)(F)F
InChIInChI=1S/C15H14F3NO/c1-10-8-11(19)6-7-12(10)13-4-2-3-5-14(13)20-9-15(16,17)18/h2-8H,9,19H2,1H3
InChIKeyFCKAMSHACYEBKI-UHFFFAOYSA-N
XLogP4.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 54.19
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-methyl-4-(2,2,2-trifluoroethoxy)aniline
CID 43165621
1-phenyl-2-(2,2,2-trifluoroethoxy)benzene
CID 86122224
2-(2,2,2-trifluoroethoxy)aniline;hydrochloride
CID 21272058
4-bromo-3-(2,2,2-trifluoroethoxy)aniline
CID 99770357
4-(2-bromophenyl)-3-methylaniline
CID 115503554
3-methyl-4-[2-(trifluoromethyl)phenoxy]aniline
CID 18616432
4-(3-fluoro-2-methylphenyl)-3-methylaniline
CID 115502785
4-(5-fluoro-2-methoxyphenyl)-3-methylaniline
CID 54912636
3-methyl-4-(4,4,4-trifluorobutoxy)aniline
CID 115517821
3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 171854760
5-amino-2-(2,2,2-trifluoroethoxy)benzamide
CID 61312859
O-[2-[2-(2,2-dimethylpropoxy)phenyl]phenyl]hydroxylamine
CID 170603146

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline?
The IUPAC name of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline (CID 67765131) is 3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline.
What is the SMILES notation for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline?
The canonical SMILES for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline is Cc1cc(N)ccc1-c1ccccc1OCC(F)(F)F.
What is the InChIKey of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline?
The InChIKey is FCKAMSHACYEBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO/c1-10-8-11(19)6-7-12(10)13-4-2-3-5-14(13)20-9-15(16,17)18/h2-8H,9,19H2,1H3.
What are the key properties of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline?
3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline has a molecular weight of 281.28 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline is sourced from PubChem (CID 67765131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).