1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine

C16H27F2N3 — CID 105187731

IUPAC1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
SMILESCCCNC(CCc1nccn1C)C1CCC(F)(F)CC1
InChIInChI=1S/C16H27F2N3/c1-3-10-19-14(4-5-15-20-11-12-21(15)2)13-6-8-16(17,18)9-7-13/h11-14,19H,3-10H2,1-2H3
InChIKeyJSMDWKHHBNQVJX-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.55
Rot. Bonds7

About 1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine

1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine (PubChem CID 105187731) has the molecular formula C16H27F2N3 and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
PubChem CID105187731
Molecular FormulaC16H27F2N3
Molecular Weight299.41 g/mol
Exact Mass299.22
IUPAC Name1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
SMILESCCCNC(CCc1nccn1C)C1CCC(F)(F)CC1
InChIInChI=1S/C16H27F2N3/c1-3-10-19-14(4-5-15-20-11-12-21(15)2)13-6-8-16(17,18)9-7-13/h11-14,19H,3-10H2,1-2H3
InChIKeyJSMDWKHHBNQVJX-UHFFFAOYSA-N
XLogP3.55
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine (CID 105187731) is 1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine is CCCNC(CCc1nccn1C)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine?
The InChIKey is JSMDWKHHBNQVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N3/c1-3-10-19-14(4-5-15-20-11-12-21(15)2)13-6-8-16(17,18)9-7-13/h11-14,19H,3-10H2,1-2H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine?
1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine has a molecular weight of 299.41 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 105187731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).