N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline

C21H26FNO — CID 53387878

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline
SMILESCC1(C)CC(CCNc2ccccc2F)(c2ccccc2)CCO1
InChIInChI=1S/C21H26FNO/c1-20(2)16-21(13-15-24-20,17-8-4-3-5-9-17)12-14-23-19-11-7-6-10-18(19)22/h3-11,23H,12-16H2,1-2H3
InChIKeyNHBCEQGGHZLLPP-UHFFFAOYSA-N
MW327.44 g/mol
LogP5.15
Rot. Bonds5

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline (PubChem CID 53387878) has the molecular formula C21H26FNO and a molecular weight of 327.44 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline
PubChem CID53387878
Molecular FormulaC21H26FNO
Molecular Weight327.44 g/mol
Exact Mass327.20
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline
SMILESCC1(C)CC(CCNc2ccccc2F)(c2ccccc2)CCO1
InChIInChI=1S/C21H26FNO/c1-20(2)16-21(13-15-24-20,17-8-4-3-5-9-17)12-14-23-19-11-7-6-10-18(19)22/h3-11,23H,12-16H2,1-2H3
InChIKeyNHBCEQGGHZLLPP-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline
CID 2946332
N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline
CID 2965336
4-(((2-(2-ethyl-4-(4-fluorophenyl)-2-methyltetrahydro-2H-pyran-4-yl)ethyl)amino)methyl)-N,N-dimethylaniline
CID 3561082
Icmt-IN-7
CID 53388523
benzyl({2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl})amine
CID 68314305
N-benzyl-2-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 68314306
N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine
CID 72711948
N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72711950
N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine
CID 72711952
(1R)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine
CID 72711954
(1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine
CID 72712149
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
CID 53387230

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline (CID 53387878) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline is CC1(C)CC(CCNc2ccccc2F)(c2ccccc2)CCO1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline?
The InChIKey is NHBCEQGGHZLLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO/c1-20(2)16-21(13-15-24-20,17-8-4-3-5-9-17)12-14-23-19-11-7-6-10-18(19)22/h3-11,23H,12-16H2,1-2H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline has a molecular weight of 327.44 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline is sourced from PubChem (CID 53387878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).