4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline

C10H12F3NO — CID 122230441

IUPAC4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline
SMILESCOc1ccc(N[C@H](C)C(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO/c1-7(10(11,12)13)14-8-3-5-9(15-2)6-4-8/h3-7,14H,1-2H3/t7-/m1/s1
InChIKeyAQBRKHCIOOZFTD-SSDOTTSWSA-N
MW219.21 g/mol
LogP3.06
Rot. Bonds3

About 4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline

4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline (PubChem CID 122230441) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is 4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline
PubChem CID122230441
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline
SMILESCOc1ccc(N[C@H](C)C(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO/c1-7(10(11,12)13)14-8-3-5-9(15-2)6-4-8/h3-7,14H,1-2H3/t7-/m1/s1
InChIKeyAQBRKHCIOOZFTD-SSDOTTSWSA-N
XLogP3.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline?
The IUPAC name of 4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline (CID 122230441) is 4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline.
What is the SMILES notation for 4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline?
The canonical SMILES for 4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline is COc1ccc(N[C@H](C)C(F)(F)F)cc1.
What is the InChIKey of 4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline?
The InChIKey is AQBRKHCIOOZFTD-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-7(10(11,12)13)14-8-3-5-9(15-2)6-4-8/h3-7,14H,1-2H3/t7-/m1/s1.
What are the key properties of 4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline?
4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline has a molecular weight of 219.21 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline is sourced from PubChem (CID 122230441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).