3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline

C17H19ClFNO — CID 114842274

IUPAC3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline
SMILESCCC(C)Oc1cccc(NCc2cc(Cl)ccc2F)c1
InChIInChI=1S/C17H19ClFNO/c1-3-12(2)21-16-6-4-5-15(10-16)20-11-13-9-14(18)7-8-17(13)19/h4-10,12,20H,3,11H2,1-2H3
InChIKeyASQKEDYPJKSDDM-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.27
Rot. Bonds6

About 3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline

3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline (PubChem CID 114842274) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline
PubChem CID114842274
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline
SMILESCCC(C)Oc1cccc(NCc2cc(Cl)ccc2F)c1
InChIInChI=1S/C17H19ClFNO/c1-3-12(2)21-16-6-4-5-15(10-16)20-11-13-9-14(18)7-8-17(13)19/h4-10,12,20H,3,11H2,1-2H3
InChIKeyASQKEDYPJKSDDM-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.80
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline
CID 66160759
3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline
CID 54802725
3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline
CID 63478157
N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline
CID 63477988
2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol
CID 115951671
N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 115762008
2-(3-butan-2-yloxyanilino)ethanol
CID 62328235
4-[(3-butan-2-yloxyanilino)methyl]-2-chlorophenol
CID 62325034
3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline
CID 64554822
3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline
CID 63476598
3-butan-2-yloxy-N-[2-(2-methylphenyl)ethyl]aniline
CID 54803067
2-(3-butan-2-yloxyanilino)acetic acid
CID 62328764

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline?
The IUPAC name of 3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline (CID 114842274) is 3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline.
What is the SMILES notation for 3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline?
The canonical SMILES for 3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline is CCC(C)Oc1cccc(NCc2cc(Cl)ccc2F)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline?
The InChIKey is ASQKEDYPJKSDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-3-12(2)21-16-6-4-5-15(10-16)20-11-13-9-14(18)7-8-17(13)19/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of 3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline?
3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline has a molecular weight of 307.80 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline is sourced from PubChem (CID 114842274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).