N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine

C14H25F2N — CID 59574798

IUPACN-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
SMILESCC(C)(C)NC1CC2CC(C1C(F)F)C2(C)C
InChIInChI=1S/C14H25F2N/c1-13(2,3)17-10-7-8-6-9(14(8,4)5)11(10)12(15)16/h8-12,17H,6-7H2,1-5H3
InChIKeySLFBKQWQRSUKKB-UHFFFAOYSA-N
MW245.36 g/mol
LogP3.69
Rot. Bonds2

About N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine

N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 59574798) has the molecular formula C14H25F2N and a molecular weight of 245.36 g/mol. Its IUPAC name is N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID59574798
Molecular FormulaC14H25F2N
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC NameN-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
SMILESCC(C)(C)NC1CC2CC(C1C(F)F)C2(C)C
InChIInChI=1S/C14H25F2N/c1-13(2,3)17-10-7-8-6-9(14(8,4)5)11(10)12(15)16/h8-12,17H,6-7H2,1-5H3
InChIKeySLFBKQWQRSUKKB-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2R,3R,5S)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine
CID 51032068
(1R,2R,3R,5S)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
CID 51032063
(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
CID 51032065
(1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
CID 51032069
(1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
CID 51032071
(1R,2R,3R,5S)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 51032064
(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 51032066
(1S,2R,3R,5R)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
CID 59574399
6-(Fluoromethyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-amine
CID 68084384
2-(Difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
CID 68431542
2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
CID 70830853
(1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
CID 89002549

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine (CID 59574798) is N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine is CC(C)(C)NC1CC2CC(C1C(F)F)C2(C)C.
What is the InChIKey of N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is SLFBKQWQRSUKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2N/c1-13(2,3)17-10-7-8-6-9(14(8,4)5)11(10)12(15)16/h8-12,17H,6-7H2,1-5H3.
What are the key properties of N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 245.36 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 59574798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).