3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline

C14H12ClF2NO — CID 62597196

IUPAC3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline
SMILESFc1ccc(OCCNc2cccc(Cl)c2)cc1F
InChIInChI=1S/C14H12ClF2NO/c15-10-2-1-3-11(8-10)18-6-7-19-12-4-5-13(16)14(17)9-12/h1-5,8-9,18H,6-7H2
InChIKeyKCUTXONUYHEZIJ-UHFFFAOYSA-N
MW283.71 g/mol
LogP4.11
Rot. Bonds5

About 3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline

3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline (PubChem CID 62597196) has the molecular formula C14H12ClF2NO and a molecular weight of 283.71 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline
PubChem CID62597196
Molecular FormulaC14H12ClF2NO
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline
SMILESFc1ccc(OCCNc2cccc(Cl)c2)cc1F
InChIInChI=1S/C14H12ClF2NO/c15-10-2-1-3-11(8-10)18-6-7-19-12-4-5-13(16)14(17)9-12/h1-5,8-9,18H,6-7H2
InChIKeyKCUTXONUYHEZIJ-UHFFFAOYSA-N
XLogP4.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 54.11
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-dichlorophenoxy)ethyl]aniline
CID 63505403
N-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-chloroaniline
CID 81325478
4-[2-(3-chloroanilino)ethoxy]benzoic acid
CID 103234177
N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline
CID 114676990
3-chloro-N-[4-(4-methylphenoxy)butyl]aniline
CID 82096501
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
3,4-difluoro-N-[2-(4-methylphenoxy)ethyl]aniline
CID 82096625
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
N-[2-(4-chlorophenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802913
3-[2-(4-chlorophenoxy)ethylamino]benzoic acid
CID 82096042
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 62597642

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline?
The IUPAC name of 3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline (CID 62597196) is 3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline.
What is the SMILES notation for 3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline?
The canonical SMILES for 3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline is Fc1ccc(OCCNc2cccc(Cl)c2)cc1F.
What is the InChIKey of 3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline?
The InChIKey is KCUTXONUYHEZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NO/c15-10-2-1-3-11(8-10)18-6-7-19-12-4-5-13(16)14(17)9-12/h1-5,8-9,18H,6-7H2.
What are the key properties of 3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline?
3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline has a molecular weight of 283.71 g/mol, XLogP of 4.11, 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-(3,4-difluorophenoxy)ethyl]aniline is sourced from PubChem (CID 62597196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).