3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline

C22H29ClFNO — CID 54798275

IUPAC3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline
SMILESCC(C)(C)c1ccc(OCCNc2ccc(F)c(Cl)c2)c(C(C)(C)C)c1
InChIInChI=1S/C22H29ClFNO/c1-21(2,3)15-7-10-20(17(13-15)22(4,5)6)26-12-11-25-16-8-9-19(24)18(23)14-16/h7-10,13-14,25H,11-12H2,1-6H3
InChIKeyFAMAHRVYFGWXJM-UHFFFAOYSA-N
MW377.93 g/mol
LogP6.57
Rot. Bonds5

About 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline

3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline (PubChem CID 54798275) has the molecular formula C22H29ClFNO and a molecular weight of 377.93 g/mol. Its IUPAC name is 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline
PubChem CID54798275
Molecular FormulaC22H29ClFNO
Molecular Weight377.93 g/mol
Exact Mass377.19
IUPAC Name3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline
SMILESCC(C)(C)c1ccc(OCCNc2ccc(F)c(Cl)c2)c(C(C)(C)C)c1
InChIInChI=1S/C22H29ClFNO/c1-21(2,3)15-7-10-20(17(13-15)22(4,5)6)26-12-11-25-16-8-9-19(24)18(23)14-16/h7-10,13-14,25H,11-12H2,1-6H3
InChIKeyFAMAHRVYFGWXJM-UHFFFAOYSA-N
XLogP6.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.93
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline
CID 54798350
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline
CID 54797157
N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline
CID 54798707
3-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]-4-methoxyaniline
CID 54798735
3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline
CID 54798338
N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800763
3-chloro-4-fluoro-N-(2-phenoxyethyl)aniline
CID 39365277
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
CID 2298399
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine
CID 54855738
N-[2-(2,4-ditert-butylphenoxy)ethyl]prop-2-en-1-amine
CID 63506868
N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline
CID 54798140
N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline
CID 54801603

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline (CID 54798275) is 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline is CC(C)(C)c1ccc(OCCNc2ccc(F)c(Cl)c2)c(C(C)(C)C)c1.
What is the InChIKey of 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline?
The InChIKey is FAMAHRVYFGWXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFNO/c1-21(2,3)15-7-10-20(17(13-15)22(4,5)6)26-12-11-25-16-8-9-19(24)18(23)14-16/h7-10,13-14,25H,11-12H2,1-6H3.
What are the key properties of 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline?
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline has a molecular weight of 377.93 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline is sourced from PubChem (CID 54798275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).