1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine

C16H16BrF2NO — CID 63802603

IUPAC1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(Oc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C16H16BrF2NO/c1-2-12(20)6-10-7-14(18)16(15(19)8-10)21-13-5-3-4-11(17)9-13/h3-5,7-9,12H,2,6,20H2,1H3
InChIKeyKFJHSTBNLZQOAA-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.80
Rot. Bonds5

About 1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine

1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine (PubChem CID 63802603) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine
PubChem CID63802603
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(Oc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C16H16BrF2NO/c1-2-12(20)6-10-7-14(18)16(15(19)8-10)21-13-5-3-4-11(17)9-13/h3-5,7-9,12H,2,6,20H2,1H3
InChIKeyKFJHSTBNLZQOAA-UHFFFAOYSA-N
XLogP4.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(3-bromophenoxy)-3,5-difluorophenyl]ethanamine
CID 63802444
1-(3-bromophenyl)butan-2-amine;hydrochloride
CID 170888459
1-(4-butan-2-yloxy-3,5-difluorophenyl)butan-2-amine
CID 79887538
1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine
CID 63942550
1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine
CID 82727397
1-[3-(2,5-difluorophenoxy)phenyl]butan-2-amine
CID 63944119
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]butan-2-amine
CID 79882803
1-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]butan-2-amine
CID 79882772
1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine
CID 79888080
1-[4-(2-ethoxyethoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887772
1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine
CID 170890061
1-[3-(5-fluoro-2-methylphenoxy)phenyl]butan-2-amine
CID 102990384

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine?
The IUPAC name of 1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine (CID 63802603) is 1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine?
The canonical SMILES for 1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine is CCC(N)Cc1cc(F)c(Oc2cccc(Br)c2)c(F)c1.
What is the InChIKey of 1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine?
The InChIKey is KFJHSTBNLZQOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-2-12(20)6-10-7-14(18)16(15(19)8-10)21-13-5-3-4-11(17)9-13/h3-5,7-9,12H,2,6,20H2,1H3.
What are the key properties of 1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine?
1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine has a molecular weight of 356.21 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromophenoxy)-3,5-difluorophenyl]butan-2-amine is sourced from PubChem (CID 63802603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).