(1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine

C13H24F2N2 — CID 134429460

IUPAC(1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine
SMILESCN(C)[C@H]1C[C@H]2[C@@H](C[C@@H]1NC(C)(C)C)C2(F)F
InChIInChI=1S/C13H24F2N2/c1-12(2,3)16-10-6-8-9(13(8,14)15)7-11(10)17(4)5/h8-11,16H,6-7H2,1-5H3/t8-,9+,10+,11+/m1/s1
InChIKeyONNJARQVTHSVCN-RCWTZXSCSA-N
MW246.34 g/mol
LogP2.35
Rot. Bonds2

About (1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine

(1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine (PubChem CID 134429460) has the molecular formula C13H24F2N2 and a molecular weight of 246.34 g/mol. Its IUPAC name is (1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine.

Molecular Properties

Compound Name(1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine
PubChem CID134429460
Molecular FormulaC13H24F2N2
Molecular Weight246.34 g/mol
Exact Mass246.19
IUPAC Name(1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine
SMILESCN(C)[C@H]1C[C@H]2[C@@H](C[C@@H]1NC(C)(C)C)C2(F)F
InChIInChI=1S/C13H24F2N2/c1-12(2,3)16-10-6-8-9(13(8,14)15)7-11(10)17(4)5/h8-11,16H,6-7H2,1-5H3/t8-,9+,10+,11+/m1/s1
InChIKeyONNJARQVTHSVCN-RCWTZXSCSA-N
XLogP2.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

(1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine
CID 134429531
trans-(1S,2S)-2-N-tert-butyl-1-N,1-N-dimethylcyclopentane-1,2-diamine
CID 134429389
3-N-tert-butyl-1-N,1-N-dimethylcyclobutane-1,3-diamine
CID 122629719
tert-butyl N-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-N-methylcarbamate
CID 174271276
(2R)-N-tert-butyl-2-methylcyclobutan-1-amine
CID 161232093
3-bromo-6,6-difluorobicyclo[3.1.0]hexane
CID 130115031
4-(dimethylamino)-5-(methylamino)cyclohexane-1,2-diol
CID 123479804
(3S,4R)-N-tert-butyl-4-fluoropyrrolidin-3-amine
CID 165388181
(1R,2R,4R)-1-N-ethyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
CID 134438157
6,6-difluoro-N-methoxy-N-methylbicyclo[3.1.0]hexane-3-carboxamide
CID 137407926
trans-(1S,2R)-2-tert-butyl-N,N-dimethylcyclohexan-1-amine
CID 58431838
1-N,4-N-ditert-butylcyclohexane-1,4-diamine
CID 59732223

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine?
The IUPAC name of (1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine (CID 134429460) is (1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine.
What is the SMILES notation for (1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine?
The canonical SMILES for (1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine is CN(C)[C@H]1C[C@H]2[C@@H](C[C@@H]1NC(C)(C)C)C2(F)F.
What is the InChIKey of (1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine?
The InChIKey is ONNJARQVTHSVCN-RCWTZXSCSA-N. The full InChI is InChI=1S/C13H24F2N2/c1-12(2,3)16-10-6-8-9(13(8,14)15)7-11(10)17(4)5/h8-11,16H,6-7H2,1-5H3/t8-,9+,10+,11+/m1/s1.
What are the key properties of (1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine?
(1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine has a molecular weight of 246.34 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine is sourced from PubChem (CID 134429460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).