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

C14H25F2NO — CID 105156701

IUPAC1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)butan-1-amine
SMILESNC(CCCC1CCCO1)C1CCC(F)(F)CC1
InChIInChI=1S/C14H25F2NO/c15-14(16)8-6-11(7-9-14)13(17)5-1-3-12-4-2-10-18-12/h11-13H,1-10,17H2
InChIKeyCKJBZCMTSGKXEO-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.49
Rot. Bonds5

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

1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)butan-1-amine (PubChem CID 105156701) has the molecular formula C14H25F2NO and a molecular weight of 261.36 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)butan-1-amine
PubChem CID105156701
Molecular FormulaC14H25F2NO
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)butan-1-amine
SMILESNC(CCCC1CCCO1)C1CCC(F)(F)CC1
InChIInChI=1S/C14H25F2NO/c15-14(16)8-6-11(7-9-14)13(17)5-1-3-12-4-2-10-18-12/h11-13H,1-10,17H2
InChIKeyCKJBZCMTSGKXEO-UHFFFAOYSA-N
XLogP3.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.49
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)-4-(oxolan-2-yl)butan-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)butan-1-amine (CID 105156701) is 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)butan-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)butan-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)butan-1-amine is NC(CCCC1CCCO1)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)butan-1-amine?
The InChIKey is CKJBZCMTSGKXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO/c15-14(16)8-6-11(7-9-14)13(17)5-1-3-12-4-2-10-18-12/h11-13H,1-10,17H2.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)butan-1-amine?
1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)butan-1-amine has a molecular weight of 261.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)butan-1-amine is sourced from PubChem (CID 105156701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).