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

C17H31F2NO — CID 105156662

IUPAC1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCCC1CCCO1)C1CCC(F)(F)CC1
InChIInChI=1S/C17H31F2NO/c1-2-12-20-16(7-3-5-15-6-4-13-21-15)14-8-10-17(18,19)11-9-14/h14-16,20H,2-13H2,1H3
InChIKeyWQBVYROUUQZINI-UHFFFAOYSA-N
MW303.44 g/mol
LogP4.53
Rot. Bonds8

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

1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine (PubChem CID 105156662) has the molecular formula C17H31F2NO and a molecular weight of 303.44 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
PubChem CID105156662
Molecular FormulaC17H31F2NO
Molecular Weight303.44 g/mol
Exact Mass303.24
IUPAC Name1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCCC1CCCO1)C1CCC(F)(F)CC1
InChIInChI=1S/C17H31F2NO/c1-2-12-20-16(7-3-5-15-6-4-13-21-15)14-8-10-17(18,19)11-9-14/h14-16,20H,2-13H2,1H3
InChIKeyWQBVYROUUQZINI-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 54.53
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)-N-propylbutan-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine (CID 105156662) is 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine is CCCNC(CCCC1CCCO1)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine?
The InChIKey is WQBVYROUUQZINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F2NO/c1-2-12-20-16(7-3-5-15-6-4-13-21-15)14-8-10-17(18,19)11-9-14/h14-16,20H,2-13H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine?
1-(4,4-difluorocyclohexyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine has a molecular weight of 303.44 g/mol, XLogP of 4.53, 8 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)-N-propylbutan-1-amine is sourced from PubChem (CID 105156662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).