1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine

C16H29F2NO — CID 105156604

IUPAC1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
SMILESCCNC(CCCC1CCCO1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H29F2NO/c1-2-19-15(7-3-5-14-6-4-12-20-14)13-8-10-16(17,18)11-9-13/h13-15,19H,2-12H2,1H3
InChIKeyDGGJUDNQHVGOAI-UHFFFAOYSA-N
MW289.41 g/mol
LogP4.14
Rot. Bonds7

About 1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine

1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine (PubChem CID 105156604) has the molecular formula C16H29F2NO and a molecular weight of 289.41 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
PubChem CID105156604
Molecular FormulaC16H29F2NO
Molecular Weight289.41 g/mol
Exact Mass289.22
IUPAC Name1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
SMILESCCNC(CCCC1CCCO1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H29F2NO/c1-2-19-15(7-3-5-14-6-4-12-20-14)13-8-10-16(17,18)11-9-13/h13-15,19H,2-12H2,1H3
InChIKeyDGGJUDNQHVGOAI-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine (CID 105156604) is 1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine is CCNC(CCCC1CCCO1)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine?
The InChIKey is DGGJUDNQHVGOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F2NO/c1-2-19-15(7-3-5-14-6-4-12-20-14)13-8-10-16(17,18)11-9-13/h13-15,19H,2-12H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine?
1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine has a molecular weight of 289.41 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine is sourced from PubChem (CID 105156604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).