1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine

C16H17ClFNO — CID 82727397

IUPAC1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Oc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H17ClFNO/c1-2-12(19)8-11-4-3-5-13(9-11)20-14-6-7-15(17)16(18)10-14/h3-7,9-10,12H,2,8,19H2,1H3
InChIKeyCPDZHXRVNNKMQF-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.55
Rot. Bonds5

About 1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine

1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine (PubChem CID 82727397) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine
PubChem CID82727397
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Oc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H17ClFNO/c1-2-12(19)8-11-4-3-5-13(9-11)20-14-6-7-15(17)16(18)10-14/h3-7,9-10,12H,2,8,19H2,1H3
InChIKeyCPDZHXRVNNKMQF-UHFFFAOYSA-N
XLogP4.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride
CID 170889011
1-[4-(4-chloro-3-fluorophenoxy)-2-methylphenyl]butan-2-amine
CID 82718867
1-[3-(2-chlorophenoxy)phenyl]butan-2-amine
CID 63941363
1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine
CID 63943720
1-[3-(2,5-difluorophenoxy)phenyl]butan-2-amine
CID 63944119
1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine
CID 63942550
1-[3-(4-chloro-3-fluorophenoxy)phenyl]ethanamine
CID 82716269
1-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 102858107
1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine
CID 63815583
1-[3-(5-fluoro-2-methylphenoxy)phenyl]butan-2-amine
CID 102990384
1-chloro-2-fluoro-4-(3-methylphenoxy)benzene
CID 91481927
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine (CID 82727397) is 1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine is CCC(N)Cc1cccc(Oc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine?
The InChIKey is CPDZHXRVNNKMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-2-12(19)8-11-4-3-5-13(9-11)20-14-6-7-15(17)16(18)10-14/h3-7,9-10,12H,2,8,19H2,1H3.
What are the key properties of 1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine?
1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine has a molecular weight of 293.77 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine is sourced from PubChem (CID 82727397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).