1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine

C16H16Cl2FNO — CID 63879542

IUPAC1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1c(Cl)cccc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16Cl2FNO/c1-2-10(20)8-12-13(17)4-3-5-16(12)21-11-6-7-15(19)14(18)9-11/h3-7,9-10H,2,8,20H2,1H3
InChIKeyMTHCMEKMXYWHMC-UHFFFAOYSA-N
MW328.21 g/mol
LogP5.20
Rot. Bonds5

About 1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine

1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine (PubChem CID 63879542) has the molecular formula C16H16Cl2FNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine
PubChem CID63879542
Molecular FormulaC16H16Cl2FNO
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1c(Cl)cccc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16Cl2FNO/c1-2-10(20)8-12-13(17)4-3-5-16(12)21-11-6-7-15(19)14(18)9-11/h3-7,9-10H,2,8,20H2,1H3
InChIKeyMTHCMEKMXYWHMC-UHFFFAOYSA-N
XLogP5.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.21
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-bromo-4-fluorophenoxy)-6-chlorophenyl]butan-2-amine
CID 83232907
1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]propan-2-amine
CID 63880238
1-[2-chloro-6-(2-fluorophenoxy)phenyl]butan-2-amine
CID 63817705
1-[2-(3-chloro-4-fluorophenoxy)phenyl]propan-1-amine
CID 112678483
1-(2-chloro-6-pyridin-3-yloxyphenyl)butan-2-amine
CID 63815743
1-(2-chloro-6-ethoxyphenyl)butan-2-amine
CID 114322005
(1R)-1-[2-(3-chloro-4-fluorophenoxy)-6-fluorophenyl]ethanamine
CID 63879513
1-[2-chloro-6-(2,2-difluoroethoxy)phenyl]butan-2-amine
CID 114321969
1-[3-(2-chlorophenoxy)phenyl]butan-2-amine
CID 63941363
1-[2-chloro-6-[(3-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 114321998
1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine
CID 82727397
1-[3-(2,5-difluorophenoxy)phenyl]butan-2-amine
CID 63944119

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine (CID 63879542) is 1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine is CCC(N)Cc1c(Cl)cccc1Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine?
The InChIKey is MTHCMEKMXYWHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FNO/c1-2-10(20)8-12-13(17)4-3-5-16(12)21-11-6-7-15(19)14(18)9-11/h3-7,9-10H,2,8,20H2,1H3.
What are the key properties of 1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine?
1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine has a molecular weight of 328.21 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine is sourced from PubChem (CID 63879542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).