(5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine

C16H28F2N2 — CID 177148641

IUPAC(5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine
SMILESCC(C)N1C2CC(NCC3CCC(F)(F)CC3)C[C@H]1C2
InChIInChI=1S/C16H28F2N2/c1-11(2)20-14-7-13(8-15(20)9-14)19-10-12-3-5-16(17,18)6-4-12/h11-15,19H,3-10H2,1-2H3/t13?,14-,15?/m0/s1
InChIKeyIGZOYJWHNRLHNK-SLTAFYQDSA-N
MW286.41 g/mol
LogP3.42
Rot. Bonds4

About (5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine

(5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine (PubChem CID 177148641) has the molecular formula C16H28F2N2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine
PubChem CID177148641
Molecular FormulaC16H28F2N2
Molecular Weight286.41 g/mol
Exact Mass286.22
IUPAC Name(5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine
SMILESCC(C)N1C2CC(NCC3CCC(F)(F)CC3)C[C@H]1C2
InChIInChI=1S/C16H28F2N2/c1-11(2)20-14-7-13(8-15(20)9-14)19-10-12-3-5-16(17,18)6-4-12/h11-15,19H,3-10H2,1-2H3/t13?,14-,15?/m0/s1
InChIKeyIGZOYJWHNRLHNK-SLTAFYQDSA-N
XLogP3.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine with MolForge

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Related Compounds

trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine
CID 169215553
N-[(4,4-difluorocyclohexyl)methyl]-4-(2-methylpropyl)cyclohexan-1-amine
CID 177148483
N-ethyl-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine
CID 62741048
8-propan-2-yl-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62738418
N-(cyclopentylmethyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65472545
(1R,5S)-8-propan-2-yl-N-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 177148556
(2S)-2-N-[(4,4-difluorocyclohexyl)methyl]propane-1,2-diamine
CID 104867709
ethane;3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane
CID 166462217
N-[(3,3-difluorocyclobutyl)methyl]-3-methylcyclobutan-1-amine
CID 130635025
3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane
CID 147755667
N-[(4-ethylcyclohexyl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103561721
N-[(1-ethylpiperidin-4-yl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103561823

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine (CID 177148641) is (5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine is CC(C)N1C2CC(NCC3CCC(F)(F)CC3)C[C@H]1C2.
What is the InChIKey of (5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine?
The InChIKey is IGZOYJWHNRLHNK-SLTAFYQDSA-N. The full InChI is InChI=1S/C16H28F2N2/c1-11(2)20-14-7-13(8-15(20)9-14)19-10-12-3-5-16(17,18)6-4-12/h11-15,19H,3-10H2,1-2H3/t13?,14-,15?/m0/s1.
What are the key properties of (5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine?
(5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine has a molecular weight of 286.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 177148641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).