(1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine

C14H25F3N2 — CID 177148556

IUPAC(1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC(C)N1[C@@H]2CC[C@H]1CC(NCCCC(F)(F)F)C2
InChIInChI=1S/C14H25F3N2/c1-10(2)19-12-4-5-13(19)9-11(8-12)18-7-3-6-14(15,16)17/h10-13,18H,3-9H2,1-2H3/t11?,12-,13+
InChIKeyKYEITFSQOHXYTQ-YHWZYXNKSA-N
MW278.36 g/mol
LogP3.32
Rot. Bonds5

About (1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine

(1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 177148556) has the molecular formula C14H25F3N2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID177148556
Molecular FormulaC14H25F3N2
Molecular Weight278.36 g/mol
Exact Mass278.20
IUPAC Name(1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC(C)N1[C@@H]2CC[C@H]1CC(NCCCC(F)(F)F)C2
InChIInChI=1S/C14H25F3N2/c1-10(2)19-12-4-5-13(19)9-11(8-12)18-7-3-6-14(15,16)17/h10-13,18H,3-9H2,1-2H3/t11?,12-,13+
InChIKeyKYEITFSQOHXYTQ-YHWZYXNKSA-N
XLogP3.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Related Compounds

8-propan-2-yl-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62738418
N-ethyl-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine
CID 62741048
4-(2-methylpropyl)-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
CID 177148467
N-methyl-8-(4,4,4-trifluorobutan-2-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 114130093
N-(4,4,4-trifluorobutyl)piperidin-3-amine
CID 115516260
4-propyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
CID 79039992
8-(3-methylbutan-2-yl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62738581
3-ethyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
CID 79039078
4-propan-2-yl-N-(5,5,5-trifluoropentyl)cycloheptan-1-amine
CID 115517023
5-methyl-2-propan-2-yl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
CID 113326984
(10aR)-9-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
CID 178108550
4,4-dimethyl-N-(5,5,5-trifluoropentyl)cyclohexan-1-amine
CID 115491425

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine (CID 177148556) is (1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine is CC(C)N1[C@@H]2CC[C@H]1CC(NCCCC(F)(F)F)C2.
What is the InChIKey of (1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is KYEITFSQOHXYTQ-YHWZYXNKSA-N. The full InChI is InChI=1S/C14H25F3N2/c1-10(2)19-12-4-5-13(19)9-11(8-12)18-7-3-6-14(15,16)17/h10-13,18H,3-9H2,1-2H3/t11?,12-,13+.
What are the key properties of (1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine?
(1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 278.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 177148556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).