3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride

C18H31Cl2F3N2 — CID 159236414

IUPAC3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride
SMILESCC(C)=C(F)C12CC(N)(C1)C2.CC(C)C(F)(F)C12CC(N)(C1)C2.Cl.Cl
InChIInChI=1S/C9H15F2N.C9H14FN.2ClH/c1-6(2)9(10,11)7-3-8(12,4-7)5-7;1-6(2)7(10)8-3-9(11,4-8)5-8;;/h6H,3-5,12H2,1-2H3;3-5,11H2,1-2H3;2*1H
InChIKeySJJZSAKWZJURFJ-UHFFFAOYSA-N
MW403.36 g/mol
LogP5.13
Rot. Bonds3

About 3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride

3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride (PubChem CID 159236414) has the molecular formula C18H31Cl2F3N2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride
PubChem CID159236414
Molecular FormulaC18H31Cl2F3N2
Molecular Weight403.36 g/mol
Exact Mass402.18
IUPAC Name3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride
SMILESCC(C)=C(F)C12CC(N)(C1)C2.CC(C)C(F)(F)C12CC(N)(C1)C2.Cl.Cl
InChIInChI=1S/C9H15F2N.C9H14FN.2ClH/c1-6(2)9(10,11)7-3-8(12,4-7)5-7;1-6(2)7(10)8-3-9(11,4-8)5-8;;/h6H,3-5,12H2,1-2H3;3-5,11H2,1-2H3;2*1H
InChIKeySJJZSAKWZJURFJ-UHFFFAOYSA-N
XLogP5.13
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride with MolForge

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Related Compounds

3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine
CID 142474680
3-(1,1-difluoroethyl)bicyclo[1.1.1]pentan-1-amine
CID 118941238
3-methylbicyclo[1.1.1]pentan-1-amine;hydrochloride
CID 86010396
methyl 2-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-methylpropanoate;hydrochloride
CID 146198125
3-(1-amino-2,2,2-trifluoroethyl)bicyclo[1.1.1]pentan-1-amine
CID 170557209
1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-amine;hydrochloride
CID 155978197
4-(trifluoromethyl)bicyclo[2.2.2]octan-1-amine;hydrochloride
CID 86775403
2-(1,1-difluoro-2-methylpropyl)-2-(2-methylbutan-2-yl)-1,3-dioxolane
CID 71056986
1-(3,3-difluoro-1-methylcyclobutyl)-1,1-difluoro-3-methylbutan-2-ol
CID 134373245
2,2-dimethyl-1-(trifluoromethyl)cyclopropan-1-amine
CID 83681982
di(propan-2-yl)-propan-2-ylidene-λ5-arsane
CID 173183911
(4-amino-1-bicyclo[2.2.1]heptanyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 178183828

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride?
The IUPAC name of 3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride (CID 159236414) is 3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride.
What is the SMILES notation for 3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride?
The canonical SMILES for 3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride is CC(C)=C(F)C12CC(N)(C1)C2.CC(C)C(F)(F)C12CC(N)(C1)C2.Cl.Cl.
What is the InChIKey of 3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride?
The InChIKey is SJJZSAKWZJURFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N.C9H14FN.2ClH/c1-6(2)9(10,11)7-3-8(12,4-7)5-7;1-6(2)7(10)8-3-9(11,4-8)5-8;;/h6H,3-5,12H2,1-2H3;3-5,11H2,1-2H3;2*1H.
What are the key properties of 3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride?
3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride has a molecular weight of 403.36 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2-methylpropyl)bicyclo[1.1.1]pentan-1-amine;3-(1-fluoro-2-methylprop-1-enyl)bicyclo[1.1.1]pentan-1-amine;dihydrochloride is sourced from PubChem (CID 159236414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).