3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline

C17H19ClFNO — CID 46736235

IUPAC3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline
SMILESCc1ccc(C)c(OC(C)CNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H19ClFNO/c1-11-4-5-12(2)17(8-11)21-13(3)10-20-14-6-7-16(19)15(18)9-14/h4-9,13,20H,10H2,1-3H3
InChIKeyXHJHJKIEYAANII-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.98
Rot. Bonds5

About 3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline

3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline (PubChem CID 46736235) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline
PubChem CID46736235
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline
SMILESCc1ccc(C)c(OC(C)CNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H19ClFNO/c1-11-4-5-12(2)17(8-11)21-13(3)10-20-14-6-7-16(19)15(18)9-14/h4-9,13,20H,10H2,1-3H3
InChIKeyXHJHJKIEYAANII-UHFFFAOYSA-N
XLogP4.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline
CID 54798350
N-[2-(2,4-dichlorophenoxy)propyl]-2,4-dimethylaniline
CID 23963536
(2S)-1-(3-chloro-4-fluoroanilino)propan-2-ol
CID 39240659
N-[2-(2-chlorophenoxy)propyl]-4-methylaniline
CID 54797024
N-(3-chloro-4-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54809625
3,4-dimethyl-N-[2-(4-methylphenoxy)propyl]aniline
CID 46736318
N-(3-chloro-4-fluorophenyl)-3-[2-(2,5-dimethylphenoxy)propanoylamino]benzamide
CID 43877930
N-[2-(2,5-dimethylphenoxy)propyl]-3-(2-phenylethoxy)aniline
CID 54802599
2-butan-2-yloxy-1,4-dimethylbenzene
CID 20737129
2-(2,5-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62570737
3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline
CID 54798338
3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide
CID 82086359

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline (CID 46736235) is 3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline is Cc1ccc(C)c(OC(C)CNc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline?
The InChIKey is XHJHJKIEYAANII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-11-4-5-12(2)17(8-11)21-13(3)10-20-14-6-7-16(19)15(18)9-14/h4-9,13,20H,10H2,1-3H3.
What are the key properties of 3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline?
3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline has a molecular weight of 307.80 g/mol, XLogP of 4.98, 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-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline is sourced from PubChem (CID 46736235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).