3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine

C16H22BrF2NO — CID 106268545

IUPAC3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine
SMILESCCCNC(Cc1c(F)ccc(Br)c1F)C(OC)C1CC1
InChIInChI=1S/C16H22BrF2NO/c1-3-8-20-14(16(21-2)10-4-5-10)9-11-13(18)7-6-12(17)15(11)19/h6-7,10,14,16,20H,3-5,8-9H2,1-2H3
InChIKeyYILYOHLOOQSASJ-UHFFFAOYSA-N
MW362.26 g/mol
LogP4.06
Rot. Bonds8

About 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine

3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine (PubChem CID 106268545) has the molecular formula C16H22BrF2NO and a molecular weight of 362.26 g/mol. Its IUPAC name is 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine.

Molecular Properties

Compound Name3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine
PubChem CID106268545
Molecular FormulaC16H22BrF2NO
Molecular Weight362.26 g/mol
Exact Mass361.09
IUPAC Name3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine
SMILESCCCNC(Cc1c(F)ccc(Br)c1F)C(OC)C1CC1
InChIInChI=1S/C16H22BrF2NO/c1-3-8-20-14(16(21-2)10-4-5-10)9-11-13(18)7-6-12(17)15(11)19/h6-7,10,14,16,20H,3-5,8-9H2,1-2H3
InChIKeyYILYOHLOOQSASJ-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-propylpentan-2-amine
CID 106268490
1-cyclopropyl-3-(3,4-difluorophenyl)-1-methoxy-N-propylpropan-2-amine
CID 116722711
1-cyclopropyl-3-(3,5-difluorophenyl)-1-methoxy-N-propylpropan-2-amine
CID 105407026
3-(3-bromo-4-fluorophenyl)-1-cyclopropyl-N-ethyl-1-methoxypropan-2-amine
CID 116722487
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine
CID 114166240
3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine
CID 106268006
1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 106267109
1-cyclopropyl-3-(2,6-difluorophenyl)-1-methoxy-N-methylpropan-2-amine
CID 114932663
[3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxypropan-2-yl]hydrazine
CID 106271065
1-(3-bromo-2,6-difluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 106267363
N-[1-(4-chlorophenyl)-2-cyclopropyl-2-methoxyethyl]propan-1-amine
CID 116722802
N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 106942372

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine?
The IUPAC name of 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine (CID 106268545) is 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine.
What is the SMILES notation for 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine?
The canonical SMILES for 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine is CCCNC(Cc1c(F)ccc(Br)c1F)C(OC)C1CC1.
What is the InChIKey of 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine?
The InChIKey is YILYOHLOOQSASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF2NO/c1-3-8-20-14(16(21-2)10-4-5-10)9-11-13(18)7-6-12(17)15(11)19/h6-7,10,14,16,20H,3-5,8-9H2,1-2H3.
What are the key properties of 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine?
3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine has a molecular weight of 362.26 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine is sourced from PubChem (CID 106268545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).