1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine

C17H19ClFNO — CID 63815583

IUPAC1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2ccc(Cl)c(C)c2)c(F)c1
InChIInChI=1S/C17H19ClFNO/c1-3-13(20)9-12-4-7-17(16(19)10-12)21-14-5-6-15(18)11(2)8-14/h4-8,10,13H,3,9,20H2,1-2H3
InChIKeyZQHMCYZGGGGGJY-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.86
Rot. Bonds5

About 1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine

1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine (PubChem CID 63815583) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine
PubChem CID63815583
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2ccc(Cl)c(C)c2)c(F)c1
InChIInChI=1S/C17H19ClFNO/c1-3-13(20)9-12-4-7-17(16(19)10-12)21-14-5-6-15(18)11(2)8-14/h4-8,10,13H,3,9,20H2,1-2H3
InChIKeyZQHMCYZGGGGGJY-UHFFFAOYSA-N
XLogP4.86
TPSA35.25 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 ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-chloro-4-methylphenoxy)-3-fluorophenyl]butan-2-amine
CID 63803843
1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine
CID 105411167
1-[4-(4-chloro-3-methylphenoxy)-3-methylphenyl]propan-2-amine
CID 63816442
1-[4-(2,4-difluorophenoxy)-3-methylphenyl]butan-2-amine
CID 63817149
1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine
CID 81159953
1-[4-(4-chloro-3-fluorophenoxy)-2-methylphenyl]butan-2-amine
CID 82718867
1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine
CID 82727397
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]butan-2-amine
CID 81160055
1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine
CID 63816803
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine
CID 170889505
1-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]butan-2-amine
CID 81160757

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine?
The IUPAC name of 1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine (CID 63815583) is 1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine?
The canonical SMILES for 1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine is CCC(N)Cc1ccc(Oc2ccc(Cl)c(C)c2)c(F)c1.
What is the InChIKey of 1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine?
The InChIKey is ZQHMCYZGGGGGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-3-13(20)9-12-4-7-17(16(19)10-12)21-14-5-6-15(18)11(2)8-14/h4-8,10,13H,3,9,20H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine?
1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine has a molecular weight of 307.80 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine is sourced from PubChem (CID 63815583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).