N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline

C20H17ClFNO — CID 975340

IUPACN-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
SMILESFc1ccc(COc2ccc(CNc3ccccc3)cc2Cl)cc1
InChIInChI=1S/C20H17ClFNO/c21-19-12-16(13-23-18-4-2-1-3-5-18)8-11-20(19)24-14-15-6-9-17(22)10-7-15/h1-12,23H,13-14H2
InChIKeyLTTKFTZENUKOMM-UHFFFAOYSA-N
MW341.81 g/mol
LogP5.67
Rot. Bonds6

About N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline

N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 975340) has the molecular formula C20H17ClFNO and a molecular weight of 341.81 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
PubChem CID975340
Molecular FormulaC20H17ClFNO
Molecular Weight341.81 g/mol
Exact Mass341.10
IUPAC NameN-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
SMILESFc1ccc(COc2ccc(CNc3ccccc3)cc2Cl)cc1
InChIInChI=1S/C20H17ClFNO/c21-19-12-16(13-23-18-4-2-1-3-5-18)8-11-20(19)24-14-15-6-9-17(22)10-7-15/h1-12,23H,13-14H2
InChIKeyLTTKFTZENUKOMM-UHFFFAOYSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.81
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline (CID 975340) is N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline is Fc1ccc(COc2ccc(CNc3ccccc3)cc2Cl)cc1.
What is the InChIKey of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is LTTKFTZENUKOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO/c21-19-12-16(13-23-18-4-2-1-3-5-18)8-11-20(19)24-14-15-6-9-17(22)10-7-15/h1-12,23H,13-14H2.
What are the key properties of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline?
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 341.81 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 975340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).